INDEX

2-center-3-electron bond ............................ . 3-fold sites ............................................ . 5d bands ............................................... . 5f-block ............................................... . 16-electron ............................................ . 18-electron rule ....................................... . 19-electron systems ................................... . 20:e~~ctron systems ................................... . ab lruno ................................................ .

absorption spectroscopies ........................... . acetylene ............................................... . ACPF .................................................. . actinide series ......................................... . activation energy ..................................... . active sites ............................................. . adatom ................................................. . adcluster ............................................... .

admolecule ............................................ . adsorption .............................................. . adsorption energy .................................... . adsorption enthalpy .................................. . adsorption state ....................................... . adsorption thermodynamics ......................... . AES ..................................................... . Ag ...................................................... . Ag(J) oxidant ......................................... . Ag2 ..................................................... . Ag202 ................................................. . A~02 ................................................. . A16 ..................................................... . Ai? ..................................................... . aldehydes a.,~ ethylenic ............................. . alkali ................................................... . alkylation .............................................. . alloy .................................................... . allyl .............................. ...................... . ammonia ............................................... . ammonia-nickel ....................................... . AMOL ................................................. . amphiphilic complexes .............. " .............. . amphiphilic liquid crystals .......................... . angle resolved ultraviolet photoelectron ............. . spectroscopy (ARUPS) ............................. . associative Ligand Substitution ..................... .

409

287 141-143,147

55 385

288,289 4, 179,289-296,300,301

287,288,292,294,297,300,301 287,290

113,119,120,157,199, 227,230,251,252,368

73 251,252,256,257,259,260,367

225,226 385

127,292,293,368 74,75

273 251,252,270,271-27 4,

276,278,281,283 270

125,126,128-131,134,136,231 130,264,265,276,280,282

46 282

20 55

278,281 306 280

279,282 283

12 12

133 52 84

74,131,133,134,136 289

2,20,21,24-27,32,33,125 33,34

329-331 397 399

37,41,45-47,50-52, 55,61,64

292

410

associative Ring Slippage ........................... . associative interchange .............................. . Atomic Natural Orbital (ANO) ...................... . attractive interaction .................................. . AUSS[P(C6HSbl12C16 ............................... . Auger .................................................. . Averaged Coupled Pair Functional (ACPF) ...... . back-donation ......................................... . Bader type analysis .................................. . band" structure ......................................... . bent metallocene ...................................... . benzene ................................................ . benzyne ................................................ . benzyne-Os3 .......................................... . Beryllium atom(Be) .................................. . BET ..................................................... . BR4- .................................................... . bidentate ............................................... . bifunctionality . , ...................................... . bimetallic catalysts ................................... . bimetallic PdSn and RhSn clusters ................. . bimetallic platinum-iron catalysts ................... . bimolecular mechanism .............................. . bimolecular reaction .................................. . binding energy ........................................ .

binding site ............................................ . biochemical ........................................... . Boltzmann distribution .............................. . bond order matrix .................................... . bond preparation ..................................... . bonding rules ......................................... . boranes ................................................ . Br- ...................................................... . branching diagram ................................... . bridge sites ............................................ . Brillouin states ........................................ . Brillouin zone ......................................... . Bronsted sites ......................................... . butadiene .............................................. . butane .................................................. . butenal ................................................. . butene .................................................. . C2~ on Ir(llO)(1x2) ............................... . C2 H 2 ................................................... . C2H 4 ................................................... .

C3V sites

296 294 203

160,162 2

94,128 225,226

42,270,388-390,392 187

39-42,61 296

55-60,87,131 58-60

58 320

73,74 393

65 71,87,97

146ff 341 133

71,81-84,86,87,89,96 125,126

20,21,27,29,38,42,53-55, 65,134,139,141,143,146,

147,181,203,205,231,232, 234,246-247,267,361

25-27,32-34 175

81,82 371

199,237-241,243-244 25

5 294

217,218 141-143,146,147

213 41-43

76 125,127-129

129,131 134,135

125,127-130 83

258 30,33,180,182-185,

187,193,194,266,393 134

CSH4S(CH3)2 ........................................ . C6H6/0S(000I) ....................................... . Cr(Cp)(COh .......................................... . CuL2+ ................................................. . Car-Parrinello ......................................... . carbon monoxide insertion .......................... . carbon ................................................. . carbon dioxide ........................................ . carbon monoxide ..................................... . carbonate .............................................. . carbonyl complexes .................................. . carbonylbis(cyclopentadienyl)vanadium .......... . CASSCF .............................................. .

catalysis ............................................... .

catalytic cracking ..................................... . catalytic ................................................ . CCI .................................................... . CEPA .................................................. . CF2 .................................................... . CGTO ................................................. . CH2 .................................................... . CH2-0-CH2 ...... ·· ........ · ..... ··· .... ·.··· .. ······ .. · CH3 .................................................... . CH3C02- .............................................. . CH3Cr(CO)s- ......................................... . Ch3Re(CO)s .......................................... . CH4 .................................................... . charge transfer ........................................ . charge ~ensi.ty ........................................ . charge Iteratlon ....................................... . charge polarization ................................... . chem~cal pote~ti.al .................................... . chem~cal re!lCtlVIty ..................................... . chemisorptlOn .......................................... .

chemisorption energies .............................. .

CHEMX ............................................... . chromium hexacarbonyl ............................. . cinnamal ............................................... . CI ....................................................... . CI- ...................................................... . cluster radicals ........................................ . cluster chemistry ..................................... . cluster ionization potentials ......................... . cluster model .......................................... .

411

162 55

162 402

329,330 296 125 125 126

64,65,67 288,289,291

294 155,157,166,167,169,180,181, 184,185,187,189,191,195,208,

211,227,252,255,358 73,75,125,126,128,131,133,

136,137,251,252,277,278 72,76,81,83,84

125,126,133 222 224

351,352,355 252

186,193,352 186 375 192 192

375,376,377,380,384,386 82,89

189,382,384 187,189

107 269,270 271,276

18,25,34 17,20,28,30,71,73-76, 80-83,90,93,125,131,

199,236-248,264,270,277 49,50-54,56-58

60,61,63,236-248 157

288,292 133

158,159 158,294

297 1

17,19,21 199,236

412

cluster size ............................................ . cluster-ligand interaction ............................ . clusters .•............................................... 00 ..................................................... .

CO adsorption energy ...... , ........................ . CO binding energy ................................... . CO chemisorption .................................... . CO hydrogenation .................................... . CO oxidation .......................................... . CO stretching ......................................... . Co (III) ................................................ . CO(2xl)p2mg/Ni(11O) .............................. . Co(alcn)(T\ I-C02) .................................... . CO(CO)3NO .......................................... . Co(salen)C02 ......................................... . co-adsorbates ......................................... . OO-Ni ................................................... . C~ + H2fNi(llO) ................................... . ~ .................................................... .

C02fNi(110) .......................................... . C055 ................................................... . COI47Hp .............................................. . cobalt .................................................. . cocatalysts ............................................. . combustion ............................................ . Configuration Interaction (CI) ....................... .

C<>nHp(NH3)m ......................................... . constrained search .................................... . Constrained Space Orbital Variation ............... . contracted CI calculation ............................ . conversion of hydrocarbons ........................ . coordination modes .................................. . copper ................................................. . core polarization potential (CPP) ................... . CORNING ............................................ . correlation ............................................. .

correlation diagram ................................... . correlation energy .................................... . Cotton-Kraihanzel approximation .................. . coverage ............................................... . Cp2Mo (T\2- CS 2) ....................................... . CpCr(COh(CH) ..................................... . CpCr(COhN ......................................... .

17,18,24,25,29,236,251,278 17,18,21

230,231,237,244 38-45,50-54,57,58,64,65,

72,74,76,87,89,93,136, 137ff, 160,162,208,237,245-247,367

139,141,143,146,147 139,141,143,146,147

140,143,148 138 138

139-142,144-146 104 37

181 289 179

3,52,62, 146ff, 148 44 54

50,51,52,53,54,64,65, 67,72,175-187,189-191,

193-195,197,341 50 29 25

21,24,25,27 271 125

112,199,201,205,206,208,213, 214,216-225,313,318-320,324,

341,350,356,358 25,26

317 231

180,195 131

175,177,181,182 21,27131,132,133,244

199,201,235,240,246 329,330

313,314,318,320-324,327 -332, 369,370,373

255 224

7 5,11,139-143

193 162,163

162

CPI ..................................................... . Cr(110) ................................................ . Cr(CO)4 ............................................... . Cr(CO)4(112(hCH)+CO ., .......................... . Cr(CO)4(112(hCH)- ................................. . Cr(CO)s ............................................... . Cr(CO)s(HCOh ...................................... . Cr(CO)6 ............................................... . Cr(Cp)(COhNO ..................................... . Cr(Cp )(COhPPh3 ..................................... . Cr(Cp)(CO)NS ....................................... . Cr(L)(COhN ......................................... . Cr(OH)(CO)2 ......................................... . Cr2 ..................................................... . Cr203(111) ........................................... . CrCH2+ ............................................... . [Cr(CsHs)(COhh ................................... . [Cr(CO)s H ... C021- .................................. . [Cr(CP)(COhh ...................................... . [Cr(OH)(CO)212 ...................................... . creation operators .................................... . crystal field ............................................ . CS2 .................................................... . CSOV .................................................. . Cu (100) .............................................. .. Cu ....................................................... . CU(N03)2 3H20 ..................................... . CUs ..................................................... . CuSF ................................................... . CuSH .................................................. . CUSO .................................................... . CU? ..................................................... . CUIO ................................................... . CU34 ................................................... . CuCl2 .................................................. . CuH(PH3)2 ........................................... . CuH(PH3)3 ........................................... . CuL2n (N03)2n ....................................... . CUn +02 ............................................. .. cyclic voltammetry .................................. .. cyclohexane .......................................... .. cyclopentadienyl ...................................... . cyclopropane ......................................... .. d band ................................................ .. d electrons ............................................ .. d orbitals ............................................. ..

~ ..................................................... .. ~O .................................................... . d? system .............................................. ..

413

235 65

192 188 191 288 188

388,389 171 171 171

158,159 163,170,171

223 37,63,65-67

351 170 191

155,159,172 161,163,164,167,170

209,210 102,103,105,106,108,113,120

193 231,232

234,239,247 131,132,133

398 246 240 234

231-236 246 244

244,246 112 188 188 397

28 293

132,133 294-297,303,304

86 130

206,207,230,234,239 101,105,106,112,113,155-157,

171,172,230-233,262 12

29-31 104

414

d 8 square planar ........................................ . d 9 metal ................................................ . DAM ................................................... . dangling bonds ............................. , ... , ..... . Darwin term ........................................... . dative .................................................. . Davidson correction .................................. . Davidson diagonalization method .................. . Davydov splitting .................................... . De ...................................................... . DE-MBPT ............................................. . decarboxr~ation ....................................... . decomposItiOn ........................................ . deformation density .................................. . dehydration of propanol ............................. . dehydrogenation ...................................... . deMon ................................................. .

Density Functional Theory (DFT)

dens~ty grad~ent corrections ......................... . denSIty matnces ...................................... . density matrix ......................................... . desorption energies .................................. . deuterium .............................................. . Dewar-Chatt-Duncanson model .................... . DGAUSS ............................................. . diamines ............................................... . diazabicyclo [5.4.0] undec-7-ene .................. . diffraction techniques ................................ . dihapto structure ...................................... . dilution effect ......................................... . dipole-dipole interactions ............................ . dipole .................................................. . dipole moment ........................................ . dipole selection rules ................................. . diradical character .................................... . dispersed particles .................................... . displacement reaction ................................ . disproportionation .................................... . dissociation energy ................................... . dissociative chemisorption .......................... . dissociative interchange ............................. . dissociative mechanism ............................. .. DMOL ................................................. . dodecanediamine ..................................... . dodecylamine ......................................... . double potential step chronocoulometry ........... . doublets ............................................... .

179 181 278

252,255 386,387

49,52 224,225

219 43,44

206,208,224 224 193

60,64 372

87,88,90,91 55,64

311,329,330,331,333,335, 337,348

115,341,342,311,313,318-320, 326,329,330,332,333,335,338,

339,362,367,368 326 321 211

61 54

358 329,330 397,403

182 73

191,192 133 43

40,43,52,57 9,24

40,57 185,186,194

142ff 293

299,305 191,205,388,389,390,392

55,82,83 290

186,192,288,292 329,330

400 400 293 295

DVM ................................................... . dynamical correlation effects ........................ . E.S.R .................................................. . EC homogeneous disproportionation .............. . ECE mechanism ...................................... . effective core potential (ECP) ....................... . electron microscopy .................................. . electron affinity ....................................... . electron correlation ................................... . electron energy loss .................................. . electron exchange ..................................... . electron scattering .................................... . electron spectroscopy ................................ . electron transfer ...................................... . electronegativity ...................................... . electronic Hamiltonian ............................... . electronic structure ................................... . electrophiles ........................................... . electrophilic addition ................................. . electrostatic ............................................ . electrostatic image force ............................. . electrostatic interaction ............................... . electrostatic polarization ............................. . Eley-~ideal ~~) mode .............................. . enanttoselecuVlty ..................................... . end-on ................................................. . energy dec.omJ?Osition ............................... . energy denvattves .................................... . energy barrier ......................................... . ensembles ............................................. . entropy ................................................ . EPR spectra ........................................... . equilibrium constant ....................... " ........ . equilibrium reaction .................................. . ESDIAD (elect. stirn. desorpt. ion ang. distr.) ... . ethane .................................................. . ethylene ................................................ .

ethylenic alcohol ...................................... . exchange repulsion ................................... . exchange .............................................. .

exchange-correlation ................................. . excitation energy ..................................... . Extended Hi.ickel ..................................... .

Extended X-ray Absorption Fine Structure Spectroscopy (EXAFS) ............................... . f orbitals ............................................... . f-functions ............................................ .

415

121 189 368 299

298,299 227,230,252

73,78,80 3

180,181,251,279 42-44,46,51

252 38,43,66

38,67 251,280,281,305

86,177,384 108

87,292,295,302 182 182

49,55,186,189-191,373,376 272,281

273,274,282 269

256,257,260 97

274 374,384,387,393

332 185,189 131,146

27,29,30 302,303

27,29 29,30

45 132,259,370

130,182,185,193,256,257, 260,278,325

33,134 376,378,380

322,323,326-332,369,370,373, 376,377

320,343-346,348 49

106-108,110,115,119,156, 193

77 101

207,243,247

416

F2 ...................................................... . FAB .................................................... . Faujasite ............................................... .. Fe (II) .................................................. . Fe(111) ................................................ . Fe(CO)3L2+ .......................................... . Fe(CO)5 ...... ····· .... ···· .. ·· .. ······· .... ··· .. ········· Fe3(CO)13C ........................................... . Fe4(CO)13C ........................................... . FeS-29 ................................................. .. Fe24-2S··.·· .. ······ .. ·········· .. ························ Fe55 .................................................... . Fe65 ................................................... .. FeCH2+ .............................................. .. FeCp(PPh3)(CO)(CH}J+ ........................... . FeL3(a-diimine) ...................................... . FELS (ou EELS) ...................................... . FenDlO ................................................ . Fenni ................................................. .. ferrocene .............................................. . ferromagnetism ....................................... . Fischer-Tropsch ..................................... .. flash photolysis ....................................... . flow-tube reactor (FfR) ............................ . fluorine ............................................... .. force constant ........................................ .. fonnaldehyde ........................................ .. fonnate on Ni(1lO) ................................. .. fonnate ............................................... .. fonnic acid ............................................ . formyl complex ....................................... . four-fold hollow ...................................... . Fourier Transfonn Mass Spectrometry (FTMS) .. fragment analysis ..................................... . free energy ............................................ . frontier orbital ............ '" ........... '" .......... .. FT-IR ................................................. .. FTR ................................................... .. fuH-CI ................................................ .. GAMESS ............................................ .. Gauss theorem ........................................ . Generalised gradient approximation (GOA) ...... . Gib~s free e~ergy ...................................... . gradient expansIon .................................. .. Gradient Expansion approximation (GEA) ....... . GVB ................................................... . H ...................................................... .. H diffusion ............................................. , H-ZSM ............................................... .. HID exchange reactions ............................ ..

206 399

84,86 102

37,45,46,48 293,294

5,391,392 5

3,4 28 30

19,20 29

351 296,297

194 64 31

42,55 115 230

2,50 291,295

18 240-243

62 125 333

52-54,189 53,54

300 242,243 351,352

370 27,125

18,19,304-307 397-399,402

18-21,25,27,30-32 12,18,182,352,358

159,252 104

327,348 88

326 326

166-170,278,350-353,355,359 14,15,264,265,359

367 80

355

111 C21f4 ............................................. .. 111 C02 ............................................... .. 111-C coordination .................................. .. 111-0 coordination .................................. .. H2 ..................................................... ..

112 coordination ...................................... .. H2C-NH-CH2 ....................................... .. H20 .................................................... . H202 ................................................... . H20S3(CO)10 ......................................... . H2PtC16 .. ·········· .. ······················ .. ·· .. ········ Hamiltonian ........................................... .

Hammett ................................................ . Hartree-Fock (HF) .................................. ..

HC02- ................................................ .. HCOON4 ....... · ..... · ........... · ...... · ........... ·. HCOONi7 ............................................ .. HCR(C05) ........................................... .. HCU(PH3h + C02 .................................. .. HCU(PH3)2 ......................................... .. heat of adsorption .................................... . Hellman-Feynman ................................... . heterogeneous catalysis .............................. . heterogeneous electron transfer rates .............. . hexene ................................................ .. highest spin .......................................... .. Hilbert space ......................................... .. Hohenberg and Kohn ................................ . hollow site ............................................ . HOMO ................................................. . homogeneous electron gas .......................... . homogeneous catalysis .... " ......... , " ............ . Horiuti-Polanyi mechanism ......................... .. HREELS ............................................. ..

hydrocarbon ......................................... .. hydrodesulfurization ................................. . hydrogen .............................................. .

hydrogen coverage .................................. .. hydrogenated cobalt .................................. . hydrogenation ....................................... ..

417

185 185

181,356,357 177,182,356,357

4,5,12,28,30,32-34, 37,45,50,53-56,90,91,

204,205,252,253,256,260,262, 268,279,280

177-180,191,356,357 193

72,75 75

4,5 93

6,13,17,101,102,104,105, 106,108,110,202,208,211

293,297 199,201,202,204,206,215,216, 252,255,256,261,267,272,313, 314,318,331,332,341-344,350,

352,360,368 192,193

334 334

189-191 190 189

148,253,263 252,347

17,34,94,97,98,125,341-347,359 293

87,88 104,274,276-278

221 115,314,342

367 113,303,304,307

320,324 3,341-350

97 37,44,45,51,56,60,

61,62 58,72,76,84,95,96,130,131

80 125,128,131,133,240,242,243,

251,252,260,263,266, 267,335,336-338

54 27

2,4,55,64,89,93,95,96,

418

hydrogenolysis ......................................... . hyperfine splitting .................................... . image force ............................................ . indenyl ................................................. . INDOIS ................................................ . inner-sphere mechanism ............................. . insertion reactions .................................... . interaction energy .................................... .

intermolecular interaction ............................ . intimacy criterion ...................................... . inverse photoelectron emission (IPE) .............. . Ion Cyclotron Res. Mass Spectrometry (lCR) ... . ~on. p~iring ............................................. . lOmzatton enthalpy ................................... . ionization energy ..................................... . ionization potential (JP) .............................. .

IR ...................................................... .

IR spectroscopy ...................................... . Ir(CP*)(COh ......................................... . IrCI(dmpe)2 ........................................... . iridium complexes .................................... . iron ..................................................... . islands ................................................. . isocarbonyl ............................................ . i~ot~pe effect .......................................... . kinetIC energy ........................................ .. kinetic .................................................. . Kohn Sham .......................................... ..

L-CPMET ............................................ .. L-dopa ................................................. . L-zeolite .............................................. .. L2NiC02 .............................................. . Langmuir-Hinshelwood .............................. . laser ................................................... .. LCAO-lIFS .......................................... .. LCGTO-LSD ........................................ .. LCGTO-MCP-LSD ................................. .. ligand effect .......................................... .. Ligand Field ......................................... ..

ligand substitution .................................... . light-house effect .................................... .. LMlD ................................................ ..

125,127-129,131,133-135, 251,252,256-260,266

80,90-92,131,133 302,303

251,274,276 289,296 113-116

305 289

181,367,370,374-376, 378,384-386

41-43,66 88,89

41 351 294

157,158 38

3,11,17-19,21-24,27,29, 39,41,42

11,139,141,143, 144,156,266,398

191 289 182 182

21,24,27,29,30,31,47,133,134 127 305

9 380,382,385 125,129-131

108,116,121,311,318-320,328, 329,331,342-344,368-370,

373,374,378,383 224

97 84-86,94

359 126,136,256,258,259

17,18-25 193

121,351,353 341,342,348,350,353,361

146 105-108,110, 112,113,120

288,289,292,298 38

330

Local Density Functional Theory/ Local Density Approximation (LDA)

long-range force ..................................... .. low-spin .............................................. .. LSD (Local Spin Density) .......................... .. M2(CO)10-.···· .... ·· .. ·· .. ·· .... ·· ...... ·· ...... · .. ·· .. · Madelung potential .................................. .. magic numbers ....................................... . magnetic .............................................. .. magnetic moment ..................................... . mass spectra ......................................... .. mass-velocity term ................................... . MCSCF .............................................. .. mechanism in 17-electron complexes ............... . mechanistic studies ................................... . metal cluster complexes ............................. . metal carbon bonds ................................. .. metal hydride ......................................... . metal oxides ........................................... . metal-ligand interactions ............................. . metal-localized radical ............................... . metal-metal bond .................................... .. metal-nucleophile bonding .......................... . metal-oxide ............................................ . metal-support interaction ............................ . metallacyclopentadiene ............................. .. metallacyclotetraazapentadiene ...................... . metallalactone ......................................... . metallocenes .......................................... . metallomesogens .................................... .. methanol carbonylation .............................. . methanol .............................................. .. methyl radical ........................................ .. methylbutenal ........................................ .. methylene ............................................ .. migration processes .................................. . Mn(L)(CO)3········.··· ................................ · Mn2(CO) 10 ............................................ . Mn2(COho ... · .... · .................................... . MnCH2+ ............................................. .. Mo(110) .............................................. .. Mo(CO)6 ............................................. .. Mo(PR 3)4(C02h ..................................... . MoCP2(C~) ......................................... . Model Core Potential (MCP) ....................... . molecular modeling .................................. . molecular orbital theory ............................. . molecular beam ...................................... .. molecular electrostatic potential .................... ..

419

115,117,120,320-323,327 329,330,337,343,369,377

276 104

342-344,347 299,304

266,267,270 25

131 3

21,22,25,30,397 385,387

205,206,208,226 292 288 291

175,193 175,186

61,70 17

300 4,9,11,156,157,162,165,298

300 71,93,94

94 288 194

182,183 295,296

397 72

37,50,125 134,238 134,135 237,243 263,265 158,159

9 291,299

351,359,360 60

388,389 179

179,182 341,342,344,349

311,312 101,108,110,112

18,126,251,256,260 190,191

420

molybdenum sulfide ................................. . momentum operator .................................. . monoamines .......................................... . MOPLOT .............................................. . Mossbauer spectroscopy .............................. . MP2 .................................................... . MP4 .................................................... . MR-CI ................................................. . MRD-CI ............................................... . MS-Xa ................................................ . Mulliken ............................................... . multi-center bonding ................................. . multiple-phonon-Ioss ................................ . N2 ...................................................... . N 2/Fe(lll) ............................................ . Nb(110) ............................................... . Newton-Raphson .................................... . NEXAFS .............................................. . NH3 - Fe .............................................. . NH3 - Pt ............................................... . NH3 .................................................... .

Ni ...................................................... . Ni(O) complexes ...................................... . Ni(I00) ................................................ .

Ni(110) ................................................ . Ni(lll) ................................................ . Ni(CO)3 ............................................... . Ni(CO)4 , ............................................... . Ni(CQz)U(PCY3h ................................... . Ni(cod)2 ................................................ . Ni(NH3h + C2R4 .................................. .. Ni(NH3)2 ............................................. . Ni(PH3)2CQz ......................................... . Ni-C ................................................... . Ni-Cu .................................................. . Ni-H ................................................... . Ni/SiQz ................................................ . Ni2 ..................................................... . Ni3H14 .............•..................................... NiS·········· .. · .... ·· .................................... . NiS-NiSO··············.··· .. · ........................... . NisF .................................................... . NisH ................................................... . NiSO .................................................. . Ni7 .................................................... . Ni7(NH3)4 ............................................ . Ni7(NH3)S ............................................ . Ni7(NH3)6 ............................................ .

80 40

403 160

77,80,81 193,352

352 215,216,217,224,226

266 320

171,177 ,273,276,277 ,358,361 5

61 45-48,49,72,74-76,82,206

37,45 145

212,213 37,45,60-62,64

83 83

19-23,25,29,30,32,33,45, 71,75,82,83

254 181,182

43,61-63,81,231,237-239 242,243

38,40,45,50-52,54 81,237,238,243

393 389

356,358 182 193 193

362,341 350

131,133 350

81 326 338

242,243 237 240

234,235,326 231,232,234,235,326

32 33 33 33

Ni9 .................................................... .. Ni19( NH 3)m ............................................ . Ni21 .................................................... . Ni29 ..................................................... . Ni37 .................................................... . NiSO .................................................... . Ni[P(OCH 3h14 ....................................... . Nioo .................................................. . NiH .................................................... . NiO .................................................... . NiO(l00) ............................................. .. NiP(NH3)4(111-C~) ................................ . NlDA ................................................ .. NLSD .................................................. . NMR ................................................... . NO .................................................... .. NO+ ................................................... .. NO- ...................................................... . N~ .................................................... . natural orbitals ....................................... .. Nickel .................................................. .

nickel-copper alloys .................................. . nitrosyl ............................................... .. noninteracting electron gas .......................... . nonlocal corrections .................................. . nonlocal functional ................................... . NS .................................................... .. nucleophilic attack .................................... .. NUMOL ............................................... . o ...................................................... .. ~ ...................................................... . ~ on Pt (111) ....................................... .. 05(00)5 .............................................. . occupation graph ..................................... . occupation number ................................... . octahedral complex .................................. .. odd electron ................................... '" ..... .. OH .................................................... .. on-top .................................................. . one~electron ECP ..................................... . one-electron waves ................................... . optical microscopy ................................... . organometallic .......................................... . organometallic radicals .............................. . Os(OOOl) ............................................. .. OS3(CO)9(PET)C6H4) .............................. .. 0s3(ooh2 ........................................... .. OSS(COh6C ......................................... .. outer-sphere electron transfer ....................... ..

421

21 22,23

240,242,243 242,243 242,243

237 288 207 207

61,62,63 38,40,45,50-52,54

2 326

347,352 3,77,80,90,368

37,61-64,72,162 289 289

37 166

5,8,11,14,24,27,29,30, 33,128,131,133,326,333

131 289

318,319,321 320,329,337,338,369

314,321,323,326,328,342,347 162

291-294,296,297,299,304 19,20,329,330,331

51,52,62 274,278,280-282

82 391,392

217 208 103

287,297,300-304,306 158-161,163,-166,168,170

42,43,44,234,236,244,274, 199,200,232,234,236

299 400

2,175,186 287,292,297 55,56,58-60

60 4

3,4 299

422

o~da~ve clea.v~ge .................................... . oXIdatIve additlon .................................... . oxidatively catalyzed ................................. . oxide surfaces ........................................ . oxygen ................................................. .

pa~ co~lation f~nctions ............................ . paned spm couphng ................................. . palladium .............................................. .

Pd(100) ................................................ . Pd(lll) ............................................... .. Pd(CO)4 ............................................... . Pd-C stretching ....................................... . Pd-CO ................................................. . Pd-H ................................................... . Pd-O ................................................... . Pd/A120 3 .............................................. . Pd2 ..................................................... . Pd2-H2 ................................................ . Pd2H ................................................... . Pd2H3 ................................................. . Pd2R4 ................................................. . Pd2Hll ................................................ . Pd3-H .................................................. . Pd3Sn .................................................. . Pd4 ..................................................... . PdtJSn2-H ............................................. . Pdg-H .................................................. . Pdl0-H ................................................ . Pdu-H ................................................ . Pd16-H ................................................ . PdC .................................................... . PdC2R4 ............................................... . PdCO .................................................. . PdC02 ................................................. . PdH .................................................... . Pdn-H .................................................. . PdSN .................................................. . pentadienyl complex ................................. . pentamethylcyclopentadienyl (CP*) complex ..... . periodic effects on the reactivity of 17 -electron radicals .................................... . peroxide ............................................... . phonon ................................................ . phosphine ............................................. . photochemistry ....................................... . Photoele~tr~)ll spectroscopy ......................... . phot<.>emls~lon ........................................ . phYSlsorptlOn ......................................... .

298 288,289

297 37,45,61,66

125-127,231,233,235,241-244, 251,252,278

321,323 276

128,130,133,251,252,254,256, 266,274,276,335,337

12,128,141,145,360 126,128,130,141,145

389 141 127

350,361 127 93

252-255,257,258,262,337 265,266

337 337 337 337 360 361 361 362 362 360 362 360 326 325 326 181 326 362

359-360 302,304

295

294 278,280,281,283

42,43,61,62,65 181

12 77 ,39 ,40,48,50,57 ,368

38,49,42,47,55,56,59 15,18,20,24,50,51,53,

plasmon resonance ................................... . platinum ............................................... .

platinum alloy ............. ............................ . point charge ........................................... . polarizability .......................................... . polarization ................................ .. .......... . polarization functions ................................ . polyfunctional molecules ............................ . polymeric Cu(II) complexes ........................ . polymeric structures .. ..... .......................... . polymerization of olefine ............................ . polynuclear complex ................................. . potential energy ....................................... . potential energy hypersurface ....................... . potential step .......................................... . PPh3 ................................................... . projector operators ... .. .... .. ...... ... ............... . promoters ............................................. . pseudopotential ....................................... . Pt ....................................................... . Pt(I00) ............... ... .............................. . Pt(110) .............. . ... .... .... ... ................... . Pt(lll) ................................................ . Pt(CO)4 ................................................ . Pt(PH3)2· .· ····· ......... . ···· ............. · ..... ·· ..... . Pt-Fe ................................................... . Pt-H2 .................................................. . PtlAh0 3 ............................................... . Pt/L-zeolite ............................................ . Pt2 ...................................................... . Pt3 ...................................................... . Pt3Fe ................................................... . PtSOFe20 ............................................... . Pt309(Phenh6030± 10 .. ···· ...... ·····.·.· ....... ····· ..

PtCI3- .................................................. . PtH2 ................................................... . [Pt3(CO)6]n-2 ......................................... . [Pt26(COhil-2 ........................... .. ........... . pyridine ................................................ . pyridine nucleophiles ................ ..... ........... . quadrupolar correction ............................... . qualitative molecular orbital theory ................. . quartets ................................................ . Racah coefficients .................................... . Radicals dimers ................. ..... ............ ... .. . Raman ................... .... .......................... . rate constant ......................... .. ................ .

423

59,64,73,74 6

30,33,128,130,133, 134,251,252,266

133 269

3,86 382,384,390,391

177 125 399 399

63 367

8,163,169,261,276,282 180,183

297,299,300 162

228,233 146ff

228 128,130,133-135,261,262

147 142,147

128-130,134,135,142,147,148 389 393

133,134 261,264

87,93 94

263,264 264 133 133

2 393

264,265 6 5

76 297

103,104 378 295 104 298

6-8,11,77,78 17,20,28,29,127,129,130,133

424

Re(CO)5 ...... .... ..................................... . Re2(COho··············································. reaction coordinate for electron transfer ........... . reaction path .......................................... . reactivity of surfaces ....... .. ........................ . reactivity ... .. ....... .... ... .... .... .... ................ .

reactivity of clusters .. .. .............................. . redox ~hem~s~ .. : ..................................... . reducnve elimmanon .................................. . regi~~el.ectivity ........................................ . relan VIsnc ..................... ... ..................... . repulsive interaction .................................. . Rhcomplex ..... . ... . ... . . .. .......................... . Rh(100) ......... .... .................................. . Rh(lll) ............................................... . Rh(CO)2I2 .... ... . .................................... . Rh-C ................................................... . Rh-C stretching ..... .. .. ...... ...... .............. ... . . Rh-TiOx ............................................... . Rh/SiOz ............................................... . RWJ'iOz ............................................... . Rh2 .. .. ...... .......... ..... ............................ . Rh2H16 .. ............................. .. ............... . Rh3 ............................................... . ..... . Rh3(COh2 ................ .... ............. ....... .... . Rh4(CO)9]HC(PPh2h] ..... ..... ...... ........... ... . RhgSn3 ................................................ . Rh ls(COhgC2 ........................................ . RhC .................................................... . RhC F 2+ .. ···· ... ·· ...................................... . RhC H 2+ ............................................... . RhCI(AsH3)4 ............ .... ......... ... ... ... ... .... . RhCI(AsH3)4(ql-C02) .. ........................... . RhCI(diars)z(CO)z .................................... . RhCI(PPh3h .. .... .. ..... ..... ........................ . RhFH2 ................................................. . RhH .......................... .... ...................... . [Rh6(COhsC]-2 .... ........ ...... ..... .. ......... . ... . [Rh lO(COh4C 2J-2 .................................... . [Rh lS(COhgC2]-2 .................................... . [H3Rh13(CO)z4]-2 ................................... . RhSn ..... . ................ ... .... .. ..... ............... . RhZn ....................... . ..... .... .................. . ring slippage .......................................... . Ru(OOOI) .............................................. . Ru(CO)4 .... ...................... ... .................. . Ru(CO)S .... ·.· ......................................... .

375 288,291

307 189,190

90 87,128,131,134,136,175,182,

186,291,292,294-297, 300,302,304

12 297

287,289 96

230,367,385-387 160,179 181,189

91,92,140 91,92,140,147

71,72 350 140 91

91,92 94

335,337 337 335

5 291 362 1,5 326

341,351,355,362 341,351,353-355,362

182,183 181 179 288 353 326

5 5 5 2

359,361 359

289,291,294-296,300 59

393 391,392

Ru-Cu ............ . .............................. . ..... . RU3(CO)12 ...... . .. . ................... . .............. . RU5(COh5C .. . ................. . . . .... .. . . ........... . RU5(COh7C .......................................... . RU6(CO)17C ... ....... . . ... . ................ . .. ..... .. . rhodium ....... . . . .. . .... . .......... . ..... . . . .... . ..... . Ruthenium alloys .... .. .......... ...... .. .. ........... . SAC-CI ... ... . ..... ......... ............. .... .... ...... . SCNSCA-CI ................ . . .. .. .. .. . . . ............ . Scanning Tunneling microscopy (STM) . . .. . ... . . . scattering techniques .... ... . . . . . .. .. .. . . .... . . . ...... . SCF .... . .. ... . ...... . .... ... . ...... . ............... . .. ..

SCF X(l-DV calculations ........................... . SCF-LSD-SW .... . ......................... . ......... . Schrooinger ......... . .... . ....... . ....... .. .. .. . . .. .. .. SCr(Cp)(COh .. . .. ..... .. .. ......... . ..... . .... . ..... . SD-CI .......... ................. ..... .. .. .. .... ........ . Se2Cr(Cp)(COh ............... . . ... . ... . . . . . ...... . . . second quantization . . ....... . .............. . . . ...... . . SeCr(Cp)(COh ......... ... .. ....................... .. . selective aromatization ........... . ............. . ... . . . selectivity ..... ............ ..... ....................... . .

Self Consistent Field (SCF) ....... . . . .... . .. . .. . ... . sem! ~m1?irical methods ............. ................. . semlbndglng . .. ............................. . .. . ..... . . semibridging carbonyls ......... .... .... ... .... ... .. .. semiconducting oxides ... .. ..... . .. ..... . . . .. . . ..... . shape resonance . ....... . .. .. . .... ... .. . .. . .. ...... . .. . side-on bridge .. . .. . .... . ............. . ... . .. . ....... .. side-on structure ................... ... ... .. ........... . silica-aluminates .. .. .. . . . ... . . ....................... . . silver .... . . .... ..... . .... .. ... . . ... . ............ . ..... . . . simectic textures . .. ... .. ...... . ... . ............. . ... . . . single-crystal ............... ... ............... ......... . single-photon ionization .. ......... . . ... . .. . . . . . ... .. . singleton ................... ... ......................... . site dilution ... ....... ....... .... ........ .. ...... .. ..... . size and shape specificity .. .... .. ... ... ...... .... ... .. size effect .... .... ........ ... ... ..... ... ... .. .. .... ..... . size dependence ...... .. ............ .. ...... . ........ .. Slater detenninants . .... ....... . ..... ... . ...... ....... . Slater's transition state .................. ... ........ .. . Slater-Condon factors ..... . . . ....................... . Slater-type ... ...... .......... .. .... .... ............... . . Sn-H ... . .. ... .. .. . ... ............ . . ....... . ... . . ... .. . . . SN 2 ........ . . .. .. .... . ... .. ....... . . .. ... . .. . ......... . .. SIl4 ....... . .. ................. .. ....................... . .

425

132,133 291 3,4

4 3

335,337 131 265 253

78,79 73

108,109,113,165-167,170, 172,180-183,186,188,189,

191,192,341 301 359

112,117,214 162

181,182,215,224,225,358 162 208 162 94

25,127,128,130,131,133-136, 251,252,255,267,279,382

108,109,113 315

164,166-169,172 307

61 38,46,47

46,179,180,256,259,260 76

264 403

61,62 19

143,144,145,148 131,133,136

95 143-145

24,25,29 313 374 104 342 350 293 362

426

solid acidity ........................................... . spin density ........................................... . spin polarized ......................................... . spin-orbit operator ................................... . square planar .......................................... . stabilization energy ................................... . stereochemical effects .............................. '" stereochemistry ....................................... . steric interaction energy ............................. . steric hindrance ....................................... . sticking coefficient ................................... . structure sensitivity .................................. . structure-reactivity ................................... . sulfur dioxide ......................................... . superoxide ............................................ . superposition error ................................... . supersonic nozzle beams ............................ . supported particles ................................... . supported Rh catalysts ............................... . supported catalysts ................................... . surface diffusion ..................................... . surface field effects .................................. . surface migration ..................................... . surface selection rules ............................... . surface-enhanced Raman spectroscopy (SERS) .. . surface-enhanced field effects ...................... . symmetry-forbidden reaction ....................... . synchrotron radiation ................................ . Ta(110) ................................................ . Tanabe-Sugano diagrams ........................... . TD spectra ............................................. . Temperature programmed desorption (TPD) ..... . tetrahedral sites ....................................... . ThCl3 .................................................. . Thomas-Fermi ........................................ . Thomas-Fermi-Dirac ................................. . three-fold hollow site ................................ . through-space-overlap ............................... . Ti(L)2H2.·.·.·· ... ·· .................................... . Ti~ ..................................................... . TiO x .................................................... . top position ........................................... . top sites ................................................ . transition metal complexes .......................... . transition state ........................................ .

Transmission electron microscopy (TEM) ........ . trigonal pyramid ...................................... . turnover frequency ................................... . two-electron wave .................................... .

71,72,83 303

302,303 386

179,193 182,251,252

95 71,94

375,376 134 82

89,91,97 25,29,34

125 273

47,55,62,188,189 2

142ff 76

128,133 136

11 278,280,281,283

11,12 11 11

256 53,134

145 104,110

37,45,46,55,56,60,62,66 75,89,93

90,91,94,139 393

313,314,321 314 243 43

158,159 94,95 91,94

367 139-144,147

175,179,181,186 183,189,192,267,278,287,288,

300,368,370 88

179 74,75

299

two-fold bridge ............ .. ... . .. . .... . ... . .. ... . .. . . two-fold bridging .. . .... . ....... . . . . .... . . .. . ...... . . . ultraviolet-visible .. . .............. . ..... . .... .. ..... . . . UPS ......... ................................. ... ... .... . UV .......... ....... ....... . ... . ... . .. .. ... ............. . V(CO)SNO ....... . . . . . ... .. . . ..... .... .... . .. ....... . . . V(TlS-C9H7)(TlLC9H7)(COh ... .... ..... .. ... .. .... . V203 . ............ ... .. . .... .. ... . . ...... .. .. .... . ... . .. . Van der Waals .... . ... . ......... . ....... .. . ... ........ . van't Hoff ......... . . ....... . .......... . .. .... . .... . ... . Vanadium hexacarbonyl ..... . ....... ... . . .... . . . . . .. . . variational principle . . .... .. . ... .. . ... .. .. . .. . .. . .. . . . . variational potential .. . .... .. .. . . . . . .... .. ..... . . ... . . . vibrational frequencies .. ..... ... .... .. ....... ..... ... . ~nyl~cal ............. .. .......... . .. ............ . .. . vitamIn A ... ..... ..... ... .......... ... .. .... ... ......... . Von Weiszacker correction ... ...... ...... .... ... .... . VWN .. . . . ..... .. ....... . ......... . .......... . .. . . .. . .. . W(I00) ............. . ... .. .... . . . .. .. . ........ . . . . .. . .. . W(CO)6 . .... . . . .. . ... .. . . .. . ... .. . . . . .... ..... . . .... .. . water . . ............... . ... . . . ....... .. . ....... . . .. . ... .. . well-defined surfaces ... . .. . ... . ....... . ...... . . . .... . work function ... ................ ....... .... ... ........ . wurtzite-type crystal . ..... .. ...... .. . .. .. .. .. ........ . X-Ray .... . ........... . .. . .. ........ . .... . .. . .. . ...... . . X-Ray absorption .. . ... . ......... . . . .... .. . .. .. .... .. . X-Ray crystal ...... . ... . .. . . . .... . ....... . ............ . X-Ray structure .... . .. .. ...... . ... . ....... . .......... . Xa ............. . .... . . . . . . .. . .. ... . . ... ... . . . . . ........ . Xal3 method . ... . .. . . . . . . ... ... . .. .. . . . .. .. . . ... . ..... . XP .... .. . .. ..... . ... .... . .. ... . .. ...... ..... . .. ... . .... . XPD (X-ray photoelectron diffraction) .... . .... . .. . XPS ................. ... .... .. ......... .. ...... ......... . Zeolites . . ... . .. . . ... .. ..... . .. ... . ....... . .. . . ....... . . . Zn .... .. ...... . ...... .. ..... . .. . ..... .. .. ..... ...... . .. ... . Zno .. ...... .. ....... .. .... .... .. .... ...... .. .......... . . Zr(BfI4)S . . .... .. . .. ... . .. . ....... ........ .. . .. . .. . .. .. . ZSM-5 . .. ............ ... . . .. . .. . ..... . . . . ... . . .... . .. .. . .

427

283 12 77

134 6,368

289 296

84 82,160,161,166,172

29,30 292

109-111 370

58,267,276,281 258 133 314

324,328,330,344 82

388,389 27,125

137, 139ff 11,56,65

266 133,155,160,177,195,356-358

73,77,78 162 58

291,314,318,324,326,328-330 326

54,62,63 44,45

45,46,60,61,66,128 76,84-86,95

252 61,251,252,266-270

393 79,95,96