T. Hirao and P.F. Bernath- Low-lying electronic states of CuBr

8/2/2019 T. Hirao and P.F. Bernath- Low-lying electronic states of CuBr

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299

Low-lying electronic states of CuBr

T. Hirao and P.F. Bernath

Abstract: The A1 X1+ and B1+ X1+ transitions of copper monobromide, CuBr,were recorded with a Fourier transform spectrometer. The emission was generated by usinga hollow cathode discharge of Ar buffer gas and a mixture of Cu and CuBr powders. Themass-dependent Dunham expansion formula was used to obtain improved molecular constantsfor the ground, A and B states. These molecular constants provided RKR potential curvesand FranckCondon factors for the AX and BX transitions.

PACS No. 35.80

Rsum : Nous avons tudi les transitions A1

X1

+

et B1

+

X1

+

dans le CuBr laide dun spectromtre transforme de Fourier. Lmission est gnre par dchargedans un mlange de poudres de Cu et de CuBr dans une cathode creuse contenant de lArcomme gaz tampon. Nous avons utilis la formule de Dunham qui dpend de la masse pourobtenir de meilleures valeurs pour les constantes molculaires du fondamental et des tats Aet B. Ces constantes permettent de dterminer les surfaces de potentiel RKR et les facteursde FranckCondon pour les transitions AX et BX.

[Traduit par la Rdaction]

1. Introduction

The spectra of transition metal-containing diatomic molecules have been studied for a long time.Due to the presence of unpaired d-electrons on the transition metal, these molecules tend to have avery dense electronic structure, as well as high spin and orbital angular momenta. The resulting localand global perturbations are often responsible for many misunderstandings in the interpretation of thespectra.

Among the transition metal-containing molecules, the copper monohalides (CuX, X = F, Cl, Br, I)are expected to be relatively simple because they have closed-shell 1+ ground states. Moreover, allof these molecules have been studied by millimetre wave spectroscopy in the 1970s, so very accuratestructural information is available for the ground state [14].

Theexcitedelectronicstatesofthecoppermonohalideswerediscoveredbyvisible/UVspectroscopy.However, it was incorrectly supposed before 1982 that all detected spectra of copper halides were dueto the transitions between X1+ and other singlet states because of the selection rule, S = 0.

In 1982, Ahmed et al. [5] suggested that some low-lying electronic states of CuF were triplet states.Later, Dufour et al. [6] interpreted the spectra with the aid of ab initio calculations. Brown and co-workers [710] and Jakob et al. [11] using laser methods were able to locate the low-lying a3+ and

Received July, 1 2000. Accepted October 23, 2000. Published on the NRC Research Press Web site on May 11,2001.

T. Hirao and P.F. Bernath.1 DepartmentofChemistry,UniversityofWaterloo,Waterloo,ONN2L3G1,Canada.e-mail: [email protected] and Department of Chemistry, University of Arizona, Tuscon, AZ 85721, U.S.A.

1 Corresponding author (e-mail: [email protected]).

Can. J. Phys. 79: 299343 (2001) DOI: 10.1139/cjp-79-2/3-299 2001 NRC Canada


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300 Can. J. Phys. Vol. 79, 2001

b3 states. The hyperfine structure was helpful in the characterization of these excited states. Theassignments of the electronic states were consistent with lifetime measurements [1214] and ab initiocalculations [6,15,16]. Moreover, Delaval and co-workers [17,18] set up rovibronic wave functions forCuF from the experimentally observed and ab initio data. The aim was to understand the mixing ofenergy levels through configuration interaction and spinorbit coupling [18]. This extensive work on

CuF has motivated additional studies of the excited states of other members of the copper monohalidefamily such as CuBr.The first spectroscopic studies of CuBr were carried out in the 1920s [19,20], which identified the

A1 X1+ (460510 nm), B1 X1+ (420460 nm), and C1+ X1+ (390460 nm) bandsystems. Later, the D1+ X1+ (370400 nm) system was photographed by Rao and Apparao in1964 [21]. They also detected the CX transition of63Cu81Br and obtained molecular constants for thev = 0, 1 levels [22]. After Rai et al. measured the 01 and 20 bands of the DX system [23], Mansonet al. [4] detected the millimetre-wave spectrum of CuBr for all isotopomers, and obtained Dunhamcoefficients and Dunham potential constants. Based on the quadrupole coupling constants of the 81Brnucleus, they estimated that the ionic-bonding character between Cu and Br was 66%. Later, Mishraet al. [24] recorded the 00, 10, and 01 bands of the AX and BX transitions. They recorded P, Q,

and R branches for the BX transition, but only P- and Q-branches for the AX transition. After therotational analysis, it was found that the sign of the lambda doubling constants, qv , was different forthe A and B states. The positive sign ofqv of the A state was said to be similar to other copper halides[25,26], and the negative sign ofqv in the B state was suggested to be the result of an interaction withthe C state.

After several years,Kowalczyk et al. [27] reported chemiluminescence from thereaction of Cu (2D)with Br2, and discovered the triplet A state, which is located below the A state. They also mentionedthat the A state should be a triplet because of the unusual intensity ratio of the chemiluminescence [27].Recently, Hikmet et al. [28] applied the technique of laser-induced fluorescence to this A state andobtained molecular constants. Considering the analogy between the states of CuF, CuCl, and CuBr,they suggested that A, A, B, and C states should be called a3+, b3, A1, and B1+ states,respectively. We will adopt this suggestion in our paper. Very recently, Sousa et al. [29] performed abinitio calculations with scalar relativistic effects and a fully relativistic four component SCF-CI (Self-Consistent Field Configuration Interaction ) with the DiracCoulomb Hamiltonian. They suggestedthe same labels for the low-lying excited states as Hikmet et al. [28], and predicted the presence of 1and 3 states. They also calculated transition dipole moments for the AX and BX systems, and thecomposition of the wave function for the B1+ state, which consisted of 76% of pure B state and12% of the pure X1+ state, and some less important configurations [29].

In this study, the AX and BX bands in the 450 nm region were recorded by Fourier transformspectroscopy. Applying a comprehensive fit including the previous pure rotational transitions in theground state [3], conventional band constants and Dunham coefficients for the ground and A and Bstates were obtained. Based on the molecular constants, RydbergKleinRees (RKR) potential curvesand FranckCondon factors were calculated. Considering the interactions between the low-lying states,

we estimated the mixing of the wave function of the B state with the ground state.

2. Experimental

An emission spectrum of CuBr was generated using a hollow cathode lamp. The hollow cathode wasmade of copper and had a hole with a diameter of 6 mm. To put more CuBr powder inside the cathode, acopper foil was shaped and inserted into the hole of the cathode. A few grams of a mixture of copper(I)bromide (Aldrich,99%) andcopperpowder (Aldrich, 99%) were placed in the hollow cathode.A currentof 100 mA was applied to generate a discharge with an Ar buffer gas (2 Torr) (1 Torr = 133.32 Pa).Emission from the hollow cathode was focused with a lens into the aperture of the emission port of ourspectrometer.

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Hirao and Bernath 301

Fig. 1. Overview spectra of CuBr A1 X1+ and B1+ X1+ systems.

The AX and BX transitions of CuBr were recorded with the Bruker IFS 120HR Fourier transformspectrometer (FTS) at the University of Waterloo [30]. A visible quartz beamsplitter was utilized. Toenhance the sensitivity, a photomultiplier tube (PMT) was set at the back parallel exit. We alsoinserted a 450 nm red pass filter (CORION LG-450-S) at the emission port and a 550 nm blue passfilter (CORION LS-550-S) in front of the PMT. The optical filters were necessary to eliminate the

intense atomic lines outside the observed wave-number region to improve the signal-to-noise ratio. Theemission spectra were recorded in the spectral range from 21 000 to 26 000 cm1 at a spectral resolutionof0.03cm1. In total, 12 scans were co-added. An overview spectrum of the 450 nm region is displayedin Fig. 1. Note that we also succeeded in detecting the weaker b3 X1+ transition, but the spectrawere not as good as the AX and BX bands.

Spectral line positions were measured by using the program PC-DECOMP written by J. Brault.Because all spectra were recorded with the spectrometer vented, the line positions were systematicallyshifted by the refractive index of air [31,32]. To obtain vacuum wave numbers from the observed airwave numbers, we appliedthepolynomial conversion formula describedpreviously [30].After this treat-ment, we calibrated all measured lines on thebasis of theobservedAr atomic line positions.The standardline positions were taken from ref. 33, and the calibration factor was obtained as 1.000 001 5375(71).

3. Analysis

As illustrated in Fig. 1, the spectra show alternate AX and BX vibrational bands from 22 000to 24000 cm1. In the first step, we tried to identify 00 bands, which should not show the isotopicsplitting associated with the different Cu and Br nuclei. Figures 2 and 3 present these bands. The linesare denser near the band origin in Fig. 2 than in Fig. 3 because of the presence of the Q branch inthe A1 X1+ transition. Although the band heads in Figs. 2 and 3 do not show visible isotopicsplittings, all branches were generally split into two series with similar intensities when J increases.Because of this bromine isotopic splitting, we were able to successfully apply combination differencesusing molecular constants in the ground state [4] to assign these 00 bands. For the other vibrational

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302 Can. J. Phys. Vol. 79, 2001

Fig. 2. A portion of the A1 X1+ 00 band of CuBr.

Fig. 3. A portion of the B1+ X1+ 00 band of CuBr.

bands such as 01 and 10, the assignment was straightforward, although the spectra were very dense.

However, we could not find the 11 band in either the AX or BX transitions.To obtain effective molecular constants from the assigned spectra, we applied the conventional band

constant formula and the mass-dependent Dunham expansion formula [34] in a least-squares fittingprocedure, including the previous millimetre wave data [4]. For the 1 state, the energy levels arerepresented by the following expression:

E (v, J) =i,j

Yij

v + 12

i[J (J + 1)]j (1)

where Yij is a mass-dependent Dunhamconstant.For the 1 state, the lambda-doublingterms E (v, J)

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Table 1. Observed band head positions of CuBr.a

AX system

v

v 0 1 2

0 23 0 29.110 22 7 16.300 23029.110 22 718.083 23029.110 22 719.042 23029.110 22 720.823

1 23 310.946 22 687.24223 309.468 22 689.185

2 23 277.304 23 276.004

BX system

v

v 0 1 2 3

0 23452.204 23139.336 22828.408 (b)23452.204 23141.081 22831.843 22524.50223452.204 23 141.953 22833.303 23452.204 23 143.813 22837.190

1 23 744.787 23 121.012 22 811.97323 743.229 23 122.803 22 815.456

2 24 035.134 23 722.348 24 032.007 23 720.857

aIn cm1. The band head positions in the first, second, third, andfourth lines in each block indicate the data for 63Cu79Br, 63Cu81Br,65Cu79Br, and 65Cu81Br isotopomers, respectively.

bThis head is coincidentally overlapped with an Ar II line.

are added to expression (1)

E (v,J ) =

i,j=0,0

Qij

v +

12

i[J (J + 1)]j (2)

In formula (2), Qij is a -doubling constant and the signs + and correspond to e and f parity levels,respectively. In the band constant expression, the -doubling term in the 1 state is represented by

formula (3)

E (v, J) = 12

qvJ (J + 1) + qDv {J (J + 1)}2 + ...

(3)

In total, we identified more than 3500 lines for the 63Cu79Br and 63Cu81Br isotopomers (Tables A1and A2), while only band head positions were available for 65CuBr species (Table 1). Vibrationalassignments were made up to v = 3 for the ground state and v = 2 for the A and B states. The effectivemass-dependent Dunham constants are listed in Tables 2 and 3. The quality of fit was indicated by thedimensionless standard error, f

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304 Can. J. Phys. Vol. 79, 2001

Table 2. Effective Dunham constants for 63Cu79Br.a

X1+ A1 B1+

Y00 23 042.5776(17) 23 460.9197(16)Y10 314.8192(23) 284.6902(21) 294.9442(21)Y20 0.95755(140) 1.34712(73) 1.13362(69)Y30 103 1.71(24) Y01 0.101926218(30) 0.09619951(68) 0.09430633(40)Y11 104 4.52115(17) 4.9426(49) 4.3296(46)Y21 106 0.6705(36) 3.885(139) 0.674(130)Y02 108 4.27201(143) 4.3937(142) 3.8223(43)Y12 1010 1.41(25) 4.05(31) 2.33(15)Y03 1014 0.73(23) 2.49(98) 1.03(28)Q01 105 3.8083(75) Q11 106 0.970(49)

aAll parameters are in cm1. The numbers in parentheses indicate one standard error for thelast significant digits.

Table 3. Effective Dunham constants for 63Cu81Br.a

X1+ A1 B1+

Y00 23 042.5909(17) 23 460.92697(142)Y10 313.0987(22) 283.1052(22) 293.3056(18)Y20 0.95114(137) 1.32534(73) 1.11477(59)Y30 103 2.24(23) Y01 0.100809727(23) 0.09514261(69) 0.09326909(30)Y11 104 4.44707(16) 4.8038(51) 4.2075(26)Y21 106 0.6553(35) 5.462(146) 2.254(80)Y02 108 4.18091(132) 4.2987(143) 3.7294(36)

Y12 1010

1.56(22) 4.42(31) 3.452(86)Y03 1014 0.33(27) 1.10(99) 0.56(28)Q01 105 3.6835(74) Q11 106 1.037(50)

aAll parameters are in cm1. The numbers in parentheses indicate one standard error for thelast significant digits.

f =

1

N M

Ni=1

ycalc (i) yobs (i)

u(i)

21/2(4)

where N and Mare the total number of experimental data and parameters varying in the fit, respectively,yobs(i) and ycalc(i) are ith observed and calculated data, and u(i) is an uncertainty for yobs(i). In our fitfor Cu79Br and Cu81Br, f was to be 1.217 and 1.195, respectively.

4. Discussion

When the BornOppenheimer approximation is valid, the mass-dependent Dunham constants Yijare simply related to the molecular reduced mass, [35]

Yij (i+2j )/2 (5)

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Table 4. FranckCondon factors for the AX system.

v

v 0 1 2 3

0 0.5333 0.3273 0.1092 (0.0251)

1 0.3428 (0.0747)a

0.2957 (0.1976)2 0.1033 0.3327 (0.0013) (0.1703)aThe numbers in parentheses are the FranckCondon factors ofbands that were not seen in our spectra.

Table 5. FranckCondon factors for the BX system.

v

v 0 1 2 3

0 0.3119 0.3658 0.2134 0.08111 0.3620 (0.0080)a 0.1301 0.24382 0.2128 0.1260 (0.1271) (0.0054)

aThe numbers in parentheses are the FranckCondon factors ofbands that were not seen in our spectra.

where is the reduced mass of the molecules. For the lambda-doubling constant, Q01, a simple pureprecession theory gives

Q01

v

l (l + 1) |B (r)| 2

E 2 (6)

and

B (r) =

h

8 2c

1

r2(7)

where E is the energy difference between the upper 1 state and the lower 1 state. In the caseof the A state of CuBr, the orbital angular momentum l is equal to 2, assuming that the A1 statehas a Cu+ 3d 1 configuration and the B1+ state is represented by Cu+ 3d1 (see below). TheDunham coefficients listed in Tables 2 and 3 generally obey (5) and (6), indicating that CuBr obeys theBornOppenheimer approximation, as expected for a heavy system.

We also calculated RKR potential curves [36], equilibrium bond length, and FranckCondon factors[37] from our Dunham coefficients. The equilibrium bond lengths in the ground, A and B states werecalculated to be 2.173 453 55(31), 2.223 7210(72), and 2.259 5547(46) , respectively. The calculatedFranckCondon factors for the AX and BX systems are listed in Tables 4 and 5, respectively. Asmentioned above, we did not see any 11 bands, consistent with our calculated FranckCondon factors.

The observed values for qv of63Cu79Br for the A1 state obtained in a band constant fit have onlya small vibrational dependence, 7.6954(108) 105, 7.9477(117) 105, and 8.0580(145) 105 cm1 for v = 0, 1, and 2, respectively. These values are consistent with the relationship

qv = 2

Q01 +

v +

12

Q11

(8)

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306 Can. J. Phys. Vol. 79, 2001

However,thesevaluesshouldbeveryinfluencedbythelocationofthevibrationallevelsofthe B1+

state, because the difference in energy between the A and B states is very similar to the vibrationalintervals. The dominant electronic configurations for the X1+, A1, and B1+ states are

X1+ : (core)(13 )2(14 )2(7 )4(3)4(15 )2(8 )4

A1 : (core)(13 )2(14 )2(7 )4(3)4(15 )2(8 )3(16 )1

B1+ : (core)(13 )2(14 )2(7 )4(3)4(15 )1(8 )4(16 )1

Considering these electronic configurations, we can estimate qv from our RKR potentials and the simplepure precession theory:

qv =

v

2l (l + 1)v |B(r)| v

2Evv

(9)

Considering the interaction between the pure A and pure B states and taking the matrix element< v|B(r)|v > into account, one can calculate the theoretical lambda-doubling constants for eachvibrational level. Three calculations were carried out:

(a) only considering the vibrationally diagonal term, and l = 2 (calc1),

(b) considering |v| < 6 and l = 1 (calc2), and

(c) considering |v| < 6 and l = 2 (calc3).

We found that calc1 was unsatisfactory and that our observed values are approximately equal to (calc2)and one third of (calc3). Because the electronic configurations come from the excitation of a 3delectronon Cu+, l should not be 1 but should have a value of 2. However, our calculation does not reproducethe values ofqv with l = 2. This effect was also seen in CuF [5] and CuCl [38].

Delaval et al.discussedthe originof these differences between theobserved parameters andpredictedvalues from the pure precession model in the case of CuF [18]. One possibility is that the actual valenceelectron (or hole) has not only the 3d character of Cu+ but also 3p character of the ligand Br ion.This means that l could have a value between 1 and 2. Secondly, because the 1 state also interactswith other states such as C1 and b30 through homogeneous and heterogeneous interactions [39],the pure A1 state is already corrupted. Thirdly, because the ground state rises from the Cu+(3d10)configuration, configuration interaction between the ground and the B state reduces the Cu+(3d94s)character of the B state. This configuration mixing was also predicted by the latest ab initio calculationsby Sousa et al. [29].

This third mechanism can be tested by assuming that the actual ground and B states are simplyrepresented by linear combination of pure ground and B state wave functions, while the A state is

perfectly pure. The other states like the C1

and a3

states are assumed to interact weakly with theA1 state. The corrupted wave functions for the ground and B states,X1+ and B1+ would

beX1+ = b X1+ + 1 b2 B1+ (10)B1+ = 1 b2 X1+ + b B1+ (11)where b is the mixing coefficient, and

X1+ and B1+ denote pure basis functions for the groundand B state, respectively. The pure precession formula between the A state and corrupted B state

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should be modified to

qv =

v

2l (l + 1)B, v |B| A, v

2EB,v A,v

=

v2l (l + 1)EBv Av

b2B, v |B| A, v

2 +

1 b2

X, v |B| A, v

2

+2b

1 b2X, v |B| A, v

B, v |B| A, v

(12)

By using formula (12) and l = 2, we obtain b2 = 0.842, 0.782, 0.714 for v = 0, 1, 2, respectively,using approximate RKR potentials generated by using the constants of Table 2. These mixing ratiosare consistent with the ab initio value, 0.76 [29]. The observed effective l values are approximately thesame, consistent with configuration mixing of the X1+ and B1+ states.

5. Conclusion

We have recorded new Fourier transform emission spectra of the A1 X1+ and B1+ X1+transitions of CuBr. Bands with v = 02 and v" = 03 were rotationally analysed to obtain improvedspectroscopic constants. The -doubling in the A1 state was interpreted in terms of interaction withB1+ state.

Acknowledgements

We thank Professor R.W. Field for his valuable comments about configuration mixing. We alsothank Professor R.J. Le Roy for providing his computer programs for calculation of RKR potentialsand FranckCondon factors. T.H. is grateful to J.A. Metha for his assistance in reducing the datawith the program PC-DECOMP. This work was supported by the Natural Sciences and EngineeringResearch Council of Canada (NSERC), and the Killam Foundation. Acknowledgement is also made to

the Petroleum Research Fund for a partial support.

References

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(1982).6. C. Dufour, J. Schamps, and R.F. Barrow. J. Phys. B: At. Mol. Phys. 15, 3819 (1982).7. C.R. Brazier, J.M. Brown, T.C. Steimle. J. Mol. Spectrosc. 97, 449 (1983).

8. T.C. Steimle, C.R. Brazier, and J.M. Brown. J. Mol. Spectrosc. 91, 137 (1982).9. C.R. Brazier, J.M. Brown, and M.P. Purnell. J. Mol. Spectrosc. 99, 279 (1983).10. T.C. Steimle, C.R. Brazier, and J.M. Brown. J. Mol. Spectrosc. 110, 39 (1985).11. P. Jakob, K. Sugawara, J. Wanner, A. Bath, and E. Tiemann. Can. J. Phys. 72, 1087 (1994).12. R.E. Steele and H.P. Broida. J. Chem. Phys. 69, 2300 (1978).13. J.M. Delaval, Y. Lefebvre, H. Bocquet, P. Bernage, and P. Niay. Chem. Phys. 111, 129 (1987).14. I. Hikmet, P. Kowalczyk, and N. Sadeghi. Chem. Phys. Lett. 188, 287 (1992).15. J.M. Delaval and J. Schamps. Chem. Phys. 100, 21 (1985).16. A. Ramrez-Sols and J.P. Daudey. Chem. Phys. 134, 111 (1989).17. J.M. Delaval and J. Schamps. Chem. Phys. 100, 21 (1985).18. J.M. Delaval, J. Schamps, and C. Dufour. J. Mol. Spectrosc. 137, 268 (1989).19. R.S. Mulliken. Phys. Rev. 26, 1 (1925).

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20. R. Ritschl. Z. Phys. 42, 172 (1927).21. P.R. Rao and K.V.S.R. Apparao. Proc. Indian Acad. Sci. 60, 57 (1964).22. P.R. Rao and K.V.S.R. Apparao. Can. J. Phys. 45, 2805 (1967).23. B. Rai, R.K. Pandey, S.N. Rai, and A.K. Chaudhary. Curr. Sci. 17, 459 (1971).24. G.P. Mishra, R. Tripathi, S.B. Rai, K.N. Upadhya, and D.K. Rai. J. Mol Spectrosc. 85, 245 (1981).25. G.P. Mishra, S.B. Rai, and K.N. Upadhya. Curr. Sci. 48, 625 (1979).26. G.P. Mishra, S.B. Rai, and K.N. Upadhya. Can. J. Phys. 57, 824 (1979).27. P. Kowalczyk, I. Hikmet, and N. Sadeghi. Chem. Phys. 160, 73 (1992).28. I. Hikmet, C. Dufour, and B. Pinchemel. Chem. Phys. 172, 147 (1993).29. C. Sousa, W.A. De Jong, R. Broer, and W.C. Nieuwpoort. Mol. Phys. 92, 677 (1997).30. T. Hirao, B. Pinchemel, and P.F. Bernath. J. Mol. Spectrosc. 202, 213 (2000).31. B. Edln. Metrologia, 2, 71 (1966).32. K. Birch and M.J. Downs. Metrologia, 30, 155 (1993).33. G. Norln. Phys. Scr. 8, 249 (1973).34. J.L. Dunham. Phys. Rev. 41, 721 (1932).35. P.F. Bernath. Spectra of atoms and molecules. Oxford University Press, New York. 1995.36. R.J. Le Roy. University of Waterloo Chem. Phys. Res. Rep. CP-425 (1992).37. R.J. Le Roy. University of Waterloo Chem. Phys. Res. Rep. CP-642 (2000).

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Tab

leA1.

(continued).

(0,

0)R

ee

(0,

0)Q

fe

(0,

0)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

78

23007.1

07

29c

22976.8

27

11

2

2977.4

54

5

79

23006.0

33

0

23006.3

67

10

22991.2

52

13

22991.7

41

1

22975.7

15

4

2

2976.3

66

1

80

23005.2

96

4

23005.6

26

1

22990.3

49

1

22990.8

45

12

22974.5

91

2

81

23004.5

34

5

23004.8

72

9

22989.4

20

0

22989.9

24

9

22973.4

66

2

2

2974.1

13

29c

82

23003.7

66

8

23004.1

32

7

22988.4

83

4

22988.9

81

4

22972.3

21

2

2

2973.0

00

15c

83

23003.0

10

12

23003.3

73

15c

22987.5

27

0

22988.0

41

2

22971.1

72

2

2

2971.8

72

2

84

23002.2

18

8

23002.5

87

9

22986.5

61

4

22987.0

89

3

22970.0

08

2

2

2970.7

27

4

85

23001.3

73

37c

23001.7

63

24c

22985.5

87

3

22986.1

22

5

22968.8

35

5

2

2969.5

60

1

86

23000.5

90

8

23000.9

66

19c

22984.6

05

1

22985.1

52

0

22967.6

43

1

2

2968.3

90

4

87

22999.7

90

15c

23000.1

76

6

22983.6

10

4

22984.1

67

2

22966.4

35

9

2

2967.1

84

17c

88

22982.5

98

2

22983.1

81

15

22965.2

24

9

2

2966.0

04

0

89

22998.0

99

7

22998.5

00

7

22981.5

76

1

22982.1

67

10

22964.0

04

6

2

2964.7

90

5

90

22997.2

29

4

22997.6

57

2

22980.5

42

1

22981.1

34

1

22962.7

73

3

2

2963.5

75

1

91

22996.3

24

38c

22996.7

87

10

22979.4

96

2

22980.0

95

8

22961.5

39

8

2

2962.3

42

0

92

22995.4

69

10

22995.9

17

7

22978.4

37

5

22979.0

60

1

22960.2

76

3

2

2961.1

00

0

93

22994.5

99

15c

22995.0

11

30c

22977.3

72

3

22978.0

06

3

22959.0

11

7

2

2959.8

48

4

94

22993.6

65

13

22994.1

18

26c

22976.2

94

2

22976.9

39

3

22957.7

28

5

2

2958.5

80

1

95

22992.7

46

13

22993.2

13

23c

22975.2

12

7

22975.8

65

7

22956.4

39

8

2

2957.3

04

3

96

22991.8

19

11

22992.2

79

38c

22974.1

13

10

22974.7

73

5

22955.1

23

4

2

2956.0

03

9

97

22991.3

79

7

22973.0

00

11

22973.6

72

6

22953.8

10

1

2

2954.7

05

6

98

22989.9

24

10

22990.4

43

0

22971.8

72

9

22972.5

63

10

22952.4

87

3

2

2953.3

91

7

99

22988.9

81

14c

22989.4

92

4

22970.7

27

1

22971.4

33

5

22951.1

43

2

2

2952.0

72

2

100

22969.5

60

18c

22970.2

90

3

22949.7

91

3

2

2950.7

44

5

101

22948.4

17

14

2

2949.3

73

19c

(0,

1)R

ee

(0,

1)Q

fe

(0,

1)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

1

22714.8

87

9c

22714.4

86

9

22716.2

96

10

2

22715.0

46

3

22714.4

86

12

22714.0

73

17c

3

22715.1

88

21c

22713.8

89

23c

4

22715.3

48

10

22717.1

32

8

22716.2

09

17c

22713.6

63

31c

5

22715.4

87

9

22717.2

57

20c

22713.4

09

22c

2

2715.1

88

2

6

22715.6

25

1

22714.3

14

30c

22713.1

55

25c

7

22717.4

96

23c

22716.0

25

20c

22712.9

00

36c

2

2714.6

55

18c

8

22717.6

17

7

22712.6

39

52c

9

22717.7

05

13

22714.0

73

41c

22715.7

99

29c

22712.2

73

26c

2

2714.0

73

41c

10

22716.0

25

3c

22717.8

00

3

2

2713.8

15

4

11

22717.8

62

14

22713.8

15

3

22715.6

25

16c

2001 NRC Canada


14/45

312 Can. J. Phys. Vol. 79, 2001

Tab

leA1.

(continued).

(0,

1)R

ee

(0,

1)Q

fe

(0,

1)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

12

22717.9

45

6

22715.4

87

3

22711.3

56

15c

2

2713.1

55

41c

13

22716.2

09

10c

22713.5

72

23c

22715.3

48

1

22711.0

01

40c

2

2712.9

00

30c

14

22716.2

96

35c

22718.0

17

1

6c

22713.4

09

8

22715.1

88

16c

2

2712.5

39

8

15

22716.2

96

3c

22718.0

83

1

9c

22715.0

46

1

22710.3

78

31c

16

22716.2

96

18c

22718.0

83

2c

22713.0

82

7

22714.8

87

7

22709.9

90

5

2

2711.8

38

12

17

22716.2

96

28c

22718.0

83

1

2c

22712.9

00

3

22714.6

55

49c

22709.6

13

0

2

2711.4

62

6

18

22716.2

96

28c

22718.0

83

1

1c

22712.7

03

3

22714.4

86

30c

2

2711.0

93

17c

19

22716.2

96

16c

22718.0

83

0c

22712.4

78

29c

22714.3

14

4

2

2710.6

56

30c

20

22716.2

96

6c

22718.0

83

2

2c

22712.2

73

23c

22714.0

73

37c

2

2710.2

54

31c

21

22716.2

96

38c

22718.0

17

1

2c

22712.0

72

4

22713.8

89

2

22708.0

19

6

22

22716.2

09

6c

22718.0

17

3

1c

22711.8

38

6

22713.6

63

1

22707.5

91

5

23

22717.9

45

1

2

22711.6

25

23c

22713.4

09

14

2

2709.0

21

2

24

22717.8

62

6

22711.3

56

7

22713.1

55

17c

22706.7

06

4

2

2708.5

86

9

25

22716.0

25

5c

22717.8

00

6

22711.0

93

7

22712.9

00

13

22706.2

48

5

2

2708.1

63

40c

26

22717.7

05

3

22710.8

01

12

22712.6

39

2

22705.7

82

8

27

22717.6

17

5

22710.5

26

3

22712.3

56

4

22705.2

97

2

28

22717.4

96

1

0c

22710.2

54

21c

22712.0

72

3

2

2706.7

06

7

29

22715.6

25

13

22709.9

27

1

22711.7

66

0

22704.3

05

2

2

2706.1

75

28c

30

22715.4

87

5

22717.2

57

4c

22709.6

13

0

22711.4

62

8

2

2705.6

92

5

31

22715.3

48

5

22717.1

32

9

22709.2

84

3

22711.0

93

38c

22703.2

92

23c

2

2705.1

81

1

32

22715.1

88

5c

22716.9

40

3

3c

22708.9

51

1

22710.8

01

3

22702.7

38

2

2

2704.6

43

10

33

22715.0

46

15

22716.8

21

7

22708.5

86

17c

22710.4

56

3

34

22714.8

87

28c

22716.6

24

2

0c

22708.2

45

1

22710.0

98

2

22701.6

13

25c

2

2703.5

39

28c

35

22714.6

55

22c

22716.4

69

6

22707.8

74

3

22709.7

33

2

22701.0

83

10

2

2703.0

07

0

36

22714.4

86

3

22716.2

96

2

5c

22707.5

01

4

22709.3

68

8

22700.5

22

25c

2

2702.4

70

32c

37

22714.3

14

35c

22707.1

07

1

22708.9

51

23c

22699.8

94

16c

38

22714.0

73

9

22706.7

06

2

22708.5

86

7

22699.3

00

13

2

2701.2

62

5

39

22713.8

15

24c

22715.6

25

9

22706.2

97

0

22708.1

63

9

22698.7

06

0

2

2700.6

60

6

40

22713.5

72

30c

22705.8

75

1

22707.7

50

5

22698.0

91

4

41

22713.3

53

2

22715.1

88

3

3c

22705.4

48

4

22707.3

27

1

22697.4

79

20c

2

2699.4

36

3

42

22713.0

82

16c

22714.8

87

1

2

22705.0

24

22c

22706.8

90

0

22696.8

31

11

2

2698.8

01

2

43

22712.8

20

9

22714.6

55

2

1c

22704.5

42

7

22706.4

36

6

22696.1

65

3

2

2698.1

54

2

44

22712.5

39

10

22704.0

69

16c

22705.9

92

9

22695.4

94

14

2

2697.4

79

23c

45

22712.2

73

14

22714.0

73

3

22703.6

04

8

22705.5

06

8

22694.8

05

31c

2

2696.8

31

7

46

22711.9

56

2

22703.1

30

2

22705.0

24

11

22694.1

58

4

2

2696.1

65

3

47

22711.6

25

22c

22713.4

76

1

1

22702.6

25

7

22704.5

42

3

22693.4

67

6

2

2695.4

94

17c

48

22711.3

56

32c

22713.1

55

1

0

22702.1

29

2

22704.0

69

25c

22692.7

54

4

2

2694.8

05

24c

49

22711.0

01

10

22712.8

20

4

22701.6

13

2

22703.5

39

5

22692.0

44

1

2

2694.0

75

1

50

22710.6

56

9

22712.4

78

3

22701.0

83

1

22703.0

07

5

22691.3

19

1

2

2693.3

58

0

2001 NRC Canada


15/45


16/45

314 Can. J. Phys. Vol. 79, 2001

Tab

leA1.

(continued).

(0,

1)R

ee

(0,

1)Qfe

(0,

1)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

90

22688.0

37

23c

22690.0

64

21c

22671.3

14

9

22673.5

49

13

22653.5

29

28c

2

2655.9

68

33c

91

22687.2

42

17c

22689.2

90

14c

22670.3

65

4

22672.6

00

10

22652.3

78

15c

2

2654.8

31

19c

92

22686.4

19

6

22688.5

18

5

22669.3

89

1

22671.6

68

21c

22651.2

10

9

2

2653.6

83

5

93

22685.6

11

3

22687.7

16

5

22668.4

02

3

22670.6

96

22c

22650.0

13

21c

2

2652.5

15

1

94

22684.7

72

20c

22686.9

52

53c

22667.4

16

6

22669.7

06

16

22648.8

45

8

2

2651.3

35

2

95

22683.9

47

12

22686.0

53

22c

22666.4

01

4

22668.7

08

12

22647.6

47

16c

2

2650.1

43

4

96

22685.2

51

10

22665.3

81

8

22667.7

11

20c

22646.4

15

2

2

2648.9

26

9

97

22682.2

20

41c

22664.3

71

8

22666.6

76

0

2

2647.7

11

9

98

22663.3

52

26c

22665.6

49

0

2

2646.4

91

4

99

22680.5

48

30c

22682.6

49

23c

22662.2

76

1

22664.6

15

3

22642.7

01

5

2

2645.2

42

16c

100

22661.2

49

30c

22663.5

58

7

22641.4

42

7

2

2644.0

49

38c

101

22640.1

73

10

2

2642.7

01

53c

(1,

0)R

ee

(1,

0)Qfe

(1,

0)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

2

23309.9

60

14c

23308.4

48

36c

23307.9

19

1

3

23310.1

44

45c

23308.6

01

34c

4

23310.2

76

37c

23308.8

32

58c

23307.8

13

19c

23308.5

59

37c

5

23310.3

90

23c

23308.9

23

23c

23308.2

83

15

2

3306.8

12

13

6

23310.5

00

18c

23309.0

57

42c

23307.7

19

22c

23308.0

23

20c

2

3306.5

54

7

7

23310.5

99

14c

23309.1

49

32c

23307.6

11

0

23307.7

19

4

2

3306.2

87

2

8

23310.6

94

19c

23309.2

33

27c

23307.5

14

1

2

3305.9

86

12

9

23310.7

90

37c

23309.2

87

4c

23307.1

47

19c

2

3305.6

92

5

10

23310.8

82

64c

23309.3

73

26c

23307.2

90

11

23306.8

12

1

2

3305.3

81

2

11

23310.8

82

12c

23309.3

73

26c

23308.6

01

10

23307.1

47

2

23306.4

77

5

2

3305.0

47

12

12

23310.8

82

28c

23309.4

68

30c

23308.4

48

6

23307.0

29

32c

2

3304.7

33

12

13

23310.9

46

8c

23309.4

68

3c

23308.2

83

2

23306.8

12

25c

23305.8

02

15c

2

3304.3

59

11

14

23310.9

46

6c

23309.4

68

12c

23308.0

92

15c

23306.6

55

11

23305.3

81

38c

2

3304.0

05

3

15

23310.9

46

8c

23309.4

68

14c

23307.9

19

2

23306.4

77

4

23305.0

47

7

2

3303.6

39

6

16

23310.9

46

2c

23309.4

68

4c

23307.7

19

2

23306.2

87

3

23304.6

36

11

2

3303.2

47

2

17

23310.8

82

38c

23309.4

68

19c

23307.5

14

4

23306.0

76

0

23304.2

73

30c

2

3302.8

47

2

18

23310.8

82

2c

23309.4

68

54c

23307.2

90

4

23305.8

73

18c

23303.8

14

12

2

3302.4

49

16c

19

23310.7

90

45c

23309.3

73

7c

23305.6

37

15c

2

3302.0

19

11

20

23310.7

90

16c

23309.2

87

19c

23306.8

12

10

23305.3

81

5

23302.9

58

4

2

3301.5

75

5

21

23310.6

94

6c

23309.2

33

0c

23306.5

54

13

23305.1

33

15c

2

3301.1

37

16c

22

23310.5

99

15c

23309.1

49

1c

23306.2

87

20c

23304.8

35

13

23302.0

19

13

2

3300.6

63

5

23

23310.5

00

15c

23309.0

57

7c

23305.9

86

3

23304.5

56

9

23301.5

75

23c

2

3300.2

00

16c

24

23310.3

90

14c

23308.9

23

17c

23305.6

92

8

23304.2

73

3

23301.0

63

4

2

3299.7

15

18c

2001 NRC Canada


17/45


18/45


19/45


Tab

leA1.

(continued).

(1,

2)R

ee

(1,

2)Q

fe

(1,

2)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

2

22686.0

53

21c

3

22686.1

56

35c

22688.1

30

9

22687.3

60

7

2

2686.8

22

22c

4

2

2686.5

74

5

5

22688.4

20

1

7c

22685.3

46

13

22687.2

42

30c

6

22686.5

74

27c

22688.5

18

9

22685.2

51

18c

22684.1

68

47c

2

2686.0

53

21c

7

22686.7

48

31c

22688.6

83

4

2c

22683.8

51

3

2

2685.8

37

26c

8

22686.8

22

1

22685.1

31

21c

9

22688.8

13

2

5c

22685.0

53

39c

22686.9

52

5

22683.3

31

41c

2

2685.2

51

1

10

22688.8

95

2

5c

22686.8

22

30c

2

2684.9

98

42c

11

22687.0

93

23c

22684.7

72

19c

22686.7

48

12

22682.6

49

32c

12

22689.0

71

1

9c

22684.6

96

33c

22686.5

74

36c

2

2684.2

82

52c

13

22689.0

71

3

1c

22684.5

31

5

22682.0

33

2

2

2684.0

19

12

14

22687.2

42

21c

22689.1

85

4

4c

22681.6

59

30c

2

2683.6

72

3

15

22687.2

42

8c

22689.1

85

1

5c

22686.1

56

13

22681.3

41

5

2

2683.3

31

10

16

22687.2

42

26c

22689.1

85

3c

22684.0

19

28c

2

2682.9

80

19c

17

22687.2

42

34c

22689.1

85

1

0c

22683.8

51

15c

22685.8

37

15c

18

22687.2

42

30c

22689.1

85

7c

22683.6

72

3

22685.6

11

22c

22680.2

40

25c

2

2682.2

20

10

19

22687.2

42

16c

22689.1

85

7c

22683.4

71

3

22679.7

58

61c

2

2681.7

86

34c

20

22687.2

42

9c

22689.1

85

3

2c

22685.2

51

28c

22679.3

71

42c

21

22689.0

71

4

7c

22683.0

65

27c

22684.9

98

4

22

22689.0

71

1c

22682.8

05

1

22684.7

72

1

22678.5

79

11

2

2680.5

48

34c

23

22687.0

93

0c

22682.5

20

39c

22684.5

31

2

22678.1

60

31c

24

22688.8

95

5

2c

22682.2

97

7

22684.2

82

6

22677.7

00

20c

25

22686.9

52

6

22688.8

95

2

6c

22682.0

33

6

22684.0

19

5

22677.2

07

13

2

2679.2

41

8

26

22688.8

13

3

3c

22681.7

86

23c

22683.7

32

9

22676.7

80

31c

2

2678.8

00

17

27

22686.7

48

7c

22688.6

83

3

22681.5

37

61c

22683.4

71

14

22676.2

99

31c

2

2678.2

77

29c

28

22686.6

49

6

22681.1

65

13

22683.1

72

10

22675.7

52

23c

2

2677.7

71

49c

29

22688.4

20

2

9c

22680.9

03

33c

22682.8

55

2

2

2677.3

44

21c

30

22686.4

19

31c

22688.3

13

4

22680.5

48

3

22682.5

20

22c

22674.7

94

36c

2

2676.7

80

33c

31

22680.2

40

18c

22682.2

20

4

22674.2

23

9

2

2676.2

99

5

32

22686.0

53

36c

22688.0

37

1

6c

22679.9

24

42c

22681.9

07

28c

2

2675.7

52

13

33

22685.9

46

23c

22687.8

43

1

3

22679.5

21

10

22681.5

37

4

2

2675.1

83

41c

34

22685.7

85

39c

22687.7

16

3

4c

22679.1

64

5

22681.1

65

10

22672.6

00

6

2

2674.6

58

16c

35

22687.5

01

4

22678.8

00

3

22680.8

00

7

22672.0

09

18c

2

2674.1

22

11

36

22685.3

46

14

22687.3

60

5

9c

22678.4

00

14

22680.4

41

13

2

2673.5

49

9

37

22685.1

31

20c

22687.0

93

0

22678.0

13

8

22680.0

38

1

22670.8

51

7

2

2672.9

62

6

38

22686.8

75

1

22677.6

01

16c

22679.6

37

3

22670.2

70

12

2

2672.3

84

21c

39

22684.6

96

4

22686.6

49

1

22677.2

07

5

22679.2

41

12

22669.6

18

29c

2

2671.8

02

43c

2001 NRC Canada


20/45

318 Can. J. Phys. Vol. 79, 2001

Tab

leA1.

(continued).

(1,

2)R

ee

(1,

2)Qfe

(1,

2)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

40

22684.4

73

15c

22686.4

19

1

0

22676.7

80

4

22678.8

00

9

2

2671.1

42

2

41

22684.1

68

37c

22686.1

56

3

22676.3

56

16c

22678.4

00

23c

22668.4

02

9

2

2670.5

22

4

42

22683.9

47

5

c

22675.8

85

9

22677.9

39

4

2

2669.8

84

2

43

22683.6

72

5

22685.6

11

1

6c

22675.4

34

3

22677.4

66

16c

22667.0

95

0

2

2669.2

59

24c

44

22683.4

15

33c

22685.3

46

1

22674.9

65

3

22677.0

25

6

22666.4

01

30c

2

2668.5

79

1

45

22683.0

65

21c

22674.5

25

35c

22676.5

48

2

22665.7

53

2

2

2667.9

16

7

46

22682.8

05

26c

22684.7

72

2

3c

22674.0

09

9

22676.0

67

5

22665.0

69

0

2

2667.2

17

14

47

22684.4

73

3

9c

22673.4

90

10

22675.5

52

15c

22664.3

52

20c

2

2666.5

27

14

48

22672.9

62

27c

22675.0

62

0

22663.6

76

12

2

2665.8

40

1

49

22681.7

86

7

22683.7

32

4

2c

22672.4

67

1

22674.5

25

22c

2

2665.1

53

22c

50

22683.4

15

1

1

22671.9

38

2

22674.0

09

11

2

2664.4

36

27c

51

22683.0

65

4

22671.4

00

6

22673.4

90

7

22661.4

35

41c

2

2663.6

76

1

52

22680.6

95

14

c

22670.8

51

12

22672.9

62

27c

2

2662.9

33

1

53

22680.3

51

25c

22682.2

97

2

5c

22670.2

70

5

22672.3

84

7

2

2662.2

07

27c

54

22679.9

24

8

22681.9

07

2

5c

22669.7

06

5

22671.8

02

7

22659.2

06

16c

2

2661.4

35

19c

55

22679.5

21

6

22681.5

37

5

22669.1

19

4

22671.2

31

2

22658.4

13

6

2

2660.6

40

2

56

22679.1

64

54c

0.0

00

c

22668.5

12

7

22670.6

35

5

22657.6

26

14

2

2659.8

63

7

57

22680.6

95

3

22667.9

16

4

22656.8

06

1

2

2659.0

64

4

58

22678.2

77

32c

22680.2

40

2

6c

22667.2

99

4

2

2658.2

71

18c

59

22677.7

71

26c

22679.8

28

6

22666.6

76

9

22668.8

10

3

2

2657.4

18

17c

60

22677.3

44

6

22679.3

71

3

22666.0

34

7

22668.1

82

7

22654.3

37

10

2

2656.6

11

4

61

22676.8

82

16c

22678.9

11

9

22665.3

81

4

22667.5

40

8

22653.4

70

9

2

2655.7

67

1

62

22676.3

56

29c

22678.4

51

2

5c

22664.7

19

2

22666.8

85

6

22652.6

12

8

2

2654.8

90

29c

63

22675.8

85

8

22677.9

39

0

22664.0

52

6

22666.2

04

11

22651.7

31

20c

2

2654.0

44

14

64

22675.4

34

44c

22677.4

66

2

5c

22663.3

52

12

22665.5

38

3

22650.8

74

4

2

2653.1

78

9

65

22674.8

96

21c

c

22662.6

77

5

22664.8

59

4

22650.0

13

35c

2

2652.2

88

18c

66

22674.3

48

2

22676.4

56

4

3c

22661.9

80

12

22664.1

57

3

2

2651.4

28

14

67

22673.8

37

24c

22675.8

85

2

22661.2

49

5

22663.4

50

3

22648.1

42

20c

2

2650.5

06

5

68

22673.2

34

32c

22675.3

43

1

22660.5

21

8

22662.7

43

7

22647.2

44

5

2

2649.5

89

8

69

22672.6

76

32c

22674.7

94

4

22659.7

77

17c

22661.9

80

29c

22646.2

87

17c

70

22672.1

37

2

22674.2

23

4

22658.9

95

53c

22661.2

49

22c

22645.3

60

2

2

2647.7

11

26c

71

22671.5

47

11

22673.6

38

1

5c

22658.2

71

19c

22660.5

21

1

22644.3

88

14

2

2646.7

76

15c

72

22670.9

75

8

22657.5

22

1

22659.7

77

15

22643.4

39

5

2

2645.7

99

36c

73

22670.3

65

0

22672.4

67

6

22656.7

48

4

22658.9

95

3

22642.4

74

17c

2

2644.8

63

4

74

22669.7

06

46c

22655.9

68

13

22658.1

99

13

22641.4

42

25c

2

2643.9

04

15c

75

22669.1

19

8

22671.2

31

1

9c

22655.1

57

3

22657.4

18

2

22640.4

63

5

2

2642.9

00

0

76

22668.5

12

20c

22670.6

35

1

3

22654.3

37

6

22656.6

11

7

22639.4

72

15c

2

2641.8

77

24c

77

22669.9

91

8

22653.5

29

7

22655.8

19

14

22638.4

43

7

2

2640.8

80

10

2001 NRC Canada


21/45


Tab

leA1.

(continued).

(1,

2)R

ee

(1,

2)Q

fe

(1,

2)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

78

22667.2

17

28c

22669.3

89

5

6c

22652.7

01

11

22654.9

92

10

22637.3

96

7

2

2639.8

90

20c

79

22666.5

27

7

22668.7

08

3

6c

22651.8

50

4

22654.1

49

1

22636.3

66

6

2

2638.8

51

12

80

22665.8

85

44c

22667.9

69

3

2c

22650.9

98

6

22653.3

02

2

22635.3

13

6

2

2637.7

94

2

81

22665.1

53

2

22667.2

99

2

0c

22650.1

43

15c

22652.4

55

7

22634.2

41

0

2

2636.7

31

12

82

22664.4

36

13

22666.6

76

5

0c

22649.2

64

12

22651.5

80

2

22633.1

70

4

2

2635.6

58

22c

83

22663.7

46

9

22665.8

95

2

6c

22648.3

75

9

22650.6

93

12

22632.0

66

13

2

2634.6

08

3

84

22663.0

05

9

22665.1

53

5

3c

22647.4

75

6

22649.8

19

1

22630.9

45

37c

2

2633.5

15

4

85

22662.2

76

3

22664.4

36

4

3c

22646.5

72

11

22648.9

26

6

22629.8

47

26c

2

2632.4

10

13

86

22661.5

60

27c

22663.7

46

4

22645.6

53

11

22648.0

10

2

22628.7

44

10

2

2631.2

77

40c

87

22663.0

05

1

0

22644.7

23

11

22647.0

91

1

22627.6

10

14

2

2630.1

92

8

88

22662.2

07

2

8c

22643.7

72

0

22646.1

71

9

22626.4

61

22c

89

22659.2

72

41c

22661.4

35

3

1c

22642.8

32

11

22645.2

42

21c

22625.3

14

17c

2

2627.9

24

8

90

22658.4

62

22c

22660.7

23

3

9c

22641.8

77

19c

22644.2

69

1

22624.1

53

15

2

2626.7

71

11

91

22657.6

26

13

22659.8

63

3

0c

22640.8

80

6

22643.3

02

5

22622.9

93

1

2

2625.5

89

33c

92

22656.8

77

49c

22659.0

64

2

6c

22639.8

90

12

22642.3

29

6

22621.8

05

5

2

2624.4

44

6

93

22658.2

71

5

22638.9

18

10

22641.3

55

3

22620.6

13

1

2

2623.2

51

17c

94

22655.2

07

37c

22657.4

18

3

3c

22637.8

77

25c

22640.3

76

19c

22619.4

13

5

2

2622.0

65

10

95

22654.3

37

13

22656.6

11

5

22636.8

95

9

22639.3

49

3

2

2620.9

20

48c

96

22653.4

70

2

22655.7

67

2

22635.8

61

3

22638.3

20

16c

22616.9

66

4

2

2619.6

30

27c

97

22652.6

12

12

22654.8

90

2

2c

22634.8

26

5

22637.2

88

22c

22615.7

27

3

2

2618.3

84

47c

98

22651.7

31

9

22654.0

44

1

22633.7

94

22c

22636.2

92

20c

22614.5

09

36c

2

2617.1

83

12

99

22650.8

74

43c

22653.1

78

1

5

22632.7

25

13

22635.2

28

4

22613.2

60

48c

100

22631.6

37

4

22634.1

65

0

2

2614.6

61

30c

101

22610.6

28

29c

2

2613.4

15

7

(2,

1)R

ee

(2,

1)Q

fe

(2,

1)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

0

23274.7

34

8

1

23275.7

88

2

2

23275.1

04

2

4c

23275.3

45

41c

2

3274.1

81

39c

3

23276.4

95

9c

23275.2

22

8

23274.4

89

9

2

3273.8

97

19c

4

23276.6

49

23c

23275.3

45

2

3c

23274.8

82

36c

2

3273.6

47

32c

5

23276.7

26

26c

23275.6

25

10

23274.6

32

32c

2

3273.4

17

11c

6

23276.8

57

8

23275.6

25

2

0c

23274.3

21

26c

2

3273.1

71

6

7

23276.9

46

20c

23274.1

81

27c

23274.1

00

19c

2

3272.8

90

0

8

23275.7

88

4

23275.3

45

7

23274.1

00

9

23273.8

27

1c

2

3272.6

45

43c

9

23275.8

98

3

0c

23275.2

22

17c

23274.0

09

12

2

3272.3

37

36c

10

23275.1

04

9

23273.8

97

24c

23273.1

71

36c

2

3271.9

62

26c

2001 NRC Canada


22/45

320 Can. J. Phys. Vol. 79, 2001

Tab

leA1.

(continued).

(2,

1)R

ee

(2,

1)Qfe

(2,

1)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

11

23276.0

04

25c

23274.9

84

8

23272.8

90

12c

12

23277.3

04

25c

23276.0

04

12c

23273.5

96

8

23272.5

25

10

2

3271.3

58

35c

13

23277.3

04

0c

23276.0

04

36c

23273.4

17

10

14

23277.3

04

12c

23276.0

04

48c

23274.4

89

3

23273.2

45

8

15

23277.3

04

11c

23276.0

04

48c

23274.3

21

22c

23271.4

14

19c

2

3270.2

06

27c

16

23277.3

04

3c

23276.0

04

34c

23274.1

00

2

23272.8

90

20c

23271.0

36

4

2

3269.8

53

8

17

23277.3

04

29c

23276.0

04

8c

23273.8

97

13

23272.6

45

14

2

3269.4

63

19c

18

23276.0

04

30c

23273.6

47

12

23272.4

48

13

23270.2

06

10

2

3269.0

19

12

19

23273.4

17

3

23269.7

90

5

20

23275.8

98

38c

23273.1

71

2

23271.9

62

10

23269.3

60

19c

21

23275.7

88

5

23272.8

90

17c

23271.7

17

26c

22

23276.9

46

7c

23272.6

45

14

23271.4

14

4

23268.4

12

3

2

3267.2

59

9

23

23276.8

57

7

23275.6

25

32c

23272.3

37

5

23267.9

00

34c

24

23276.7

26

9c

23272.0

38

3

23267.4

64

24c

2

3266.2

91

5

25

23276.6

49

42c

23275.3

45

8c

23271.7

17

10

23270.5

51

25c

23266.9

11

21c

2

3265.7

66

18c

26

23276.4

95

30c

23275.2

22

9

23271.4

14

13

23270.2

06

2

23266.4

22

10

2

3265.2

62

8

27

23271.0

36

26c

23269.8

53

16c

23265.8

47

33c

2

3264.7

79

36c

28

23270.7

05

6

23265.3

62

28c

2

3264.2

05

1

29

23269.1

69

8

23264.7

79

2

2

3263.6

60

7

30

23275.7

88

15c

23275.1

04

43c

23268.7

81

9

23264.2

05

1

31

23269.5

76

5

23268.4

12

7

23263.6

60

37c

2

3262.5

04

8

32

23275.3

45

7c

23274.8

82

16c

23269.1

69

11

23268.0

32

24c

2

3261.9

12

11

33

23275.1

04

17c

23274.7

34

14

23268.7

81

15

23267.6

09

10

23262.3

96

23c

2

3261.2

96

25c

34

23274.8

82

3c

23274.3

21

8

23268.3

31

9

23267.1

68

9

35

23274.6

32

10c

23274.1

00

14c

23267.9

00

0

23266.7

39

4

23261.1

50

13

2

3260.0

56

24c

36

23274.3

21

33c

23273.8

97

11

23267.4

64

15c

23266.2

91

6

23260.5

50

34c

2

3259.4

41

0

37

23274.1

00

27c

23273.6

47

0

23266.9

83

1

23265.8

47

9

2

3258.7

97

8

38

23273.8

27

48c

23273.4

17

24c

23266.5

00

7

23265.3

62

3

23259.1

58

27c

2

3258.1

09

16c

39

23266.0

19

1

23264.8

91

9

23258.5

08

9

2

3257.4

56

9

40

23273.1

71

20c

23273.1

71

43c

23265.5

12

3

23264.3

86

0

23257.8

34

31c

2

3256.7

23

35c

41

23272.8

90

70c

23272.8

90

39c

23264.9

80

20c

23263.8

92

16c

42

23272.4

48

26c

23272.2

75

18c

23264.4

77

4

23263.3

68

13

23256.4

27

58c

2

3256.1

28

73c

43

23272.1

28

12

23271.9

62

20c

23262.8

19

2

23255.6

19

14

2

3254.6

09

5

44

23271.7

17

28c

23270.5

51

1

23263.3

68

13

23262.2

60

16c

45

23271.3

58

3

23270.2

06

33c

23262.8

19

4

23261.1

50

5

23254.1

36

12

2

3253.8

81

7

46

23269.7

90

9

23253.3

38

12

2

3253.1

05

17c

47

23270.5

51

5

23269.3

60

16c

23261.6

40

8

23260.5

50

12

23252.5

85

22c

2

3252.3

16

40c

48

23269.0

19

59c

23261.0

41

4

23259.9

47

19c

23251.8

04

40c

2

3250.7

66

23c

2001 NRC Canada


23/45


TableA1.

(continued).

(2,

1)R

ee

(2,

1)Q

fe

(2,

1)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

49

23269.6

88

10

23268.4

77

53c

23260.4

19

11

23259.3

63

5

23250.9

63

11

2

3249.9

89

3

50

23268.0

89

1

23258.7

31

6

51

23268.7

81

9

23267.6

09

23c

23259.1

58

3

23258.1

09

5

2

3248.3

42

1

52

23268.3

31

14

23267.1

68

4

23258.5

08

1

23257.4

56

1

23248.4

56

16c

2

3247.5

08

5

53

23267.8

33

3

23266.6

80

3

23257.8

34

8

23256.8

09

10

23247.5

83

6

2

3246.6

76

26c

54

23267.3

25

6

23266.1

97

7

23257.1

60

3

23256.1

28

0

23246.6

76

25c

2

3245.7

62

23c

55

23265.6

94

9

23255.4

42

4

23245.8

28

15c

2

3244.9

01

5

56

23266.2

91

4

23265.1

70

4

23255.7

73

5

23254.7

57

8

23244.9

01

11

2

3244.0

17

1

57

23265.7

66

10

23264.6

50

15

23255.0

47

4

23254.0

37

5

23244.0

17

19c

2

3243.1

12

1

58

23265.2

62

56c

23264.0

83

8

23254.3

25

3

23253.3

38

17c

23243.1

12

40c

2

3242.2

12

15

59

23264.6

50

7

23263.5

22

12

23253.5

88

8

23252.5

85

2

23242.1

11

22c

2

3241.2

60

9

60

23264.0

83

17c

23262.9

76

10

23252.8

14

12

23241.1

81

0

2

3240.3

14

13

61

23263.5

22

45c

23262.3

96

13

23252.0

62

3

23251.0

84

0

23240.2

34

18c

2

3239.3

77

3

62

23251.2

88

8

23250.3

06

8

23239.2

42

4

2

3238.4

17

10

63

23262.2

60

1

23261.1

50

30c

23250.4

99

12

23249.5

23

7

64

23261.6

40

7

23260.5

50

10

23249.7

04

22c

23237.2

49

4

65

23261.0

41

49c

23259.9

47

19c

23248.8

82

18c

23247.9

21

5

23236.2

21

9

2

3236.4

39

2

66

23259.2

51

31c

23248.0

42

8

23247.0

99

6

23235.2

03

2

2

3235.4

17

16c

67

23258.6

52

29c

23247.2

05

14

23246.2

69

3

23234.1

63

3

2

3234.4

23

6

68

23257.9

98

46c

23246.3

47

11

23233.0

97

9

2

3232.3

55

9

69

23258.3

06

6

23257.2

61

7

23245.4

57

10

23244.5

72

4

23232.0

44

4

2

3231.3

16

24c

70

23257.6

05

10

23244.5

72

15c

23243.6

89

8

23230.9

68

8

2

3230.1

90

34c

71

23256.9

37

60c

23255.8

51

10

23243.6

89

3

23242.7

89

25c

23229.8

52

16c

2

3229.1

09

36c

72

23256.1

28

17c

23255.1

37

2

23242.7

89

3

23241.9

18

0

23228.7

65

2

2

3228.0

54

2

73

23255.4

42

40c

23254.4

26

22c

23241.8

66

1

23241.0

13

4

23227.6

56

12

2

3226.9

68

21c

74

23253.6

48

9

23240.9

41

5

23226.5

40

26c

2

3225.8

64

34c

75

23253.8

81

6

23240.0

03

12

23239.1

46

9

23225.4

18

48c

2

3224.7

10

11

76

23253.1

05

13

23252.1

62

40c

23239.0

43

9

23238.2

09

0

23224.2

14

0

2

3223.5

47

10

77

23252.3

16

20c

23238.0

55

9

23237.2

49

1

23223.0

49

3

2

3222.4

09

8

78

23237.0

79

2

23236.2

78

0

23221.8

71

7

2

3221.2

35

2

79

23249.7

04

21c

23236.0

88

2

23235.2

90

5

23220.6

60

10

2

3220.0

59

7

80

23248.8

82

18c

23235.0

72

6

23234.3

01

3

23219.4

73

11

2

3218.8

82

23c

81

23248.9

60

23c

23248.0

42

20c

23234.0

54

3

23233.2

91

2

23218.2

44

3

2

3217.6

61

9

82

23248.1

59

37c

23247.2

05

7

23233.0

29

5

23232.2

65

3

23217.0

05

4

2

3216.4

34

0

83

23247.2

05

43c

23246.3

47

2

23231.9

87

10

23231.2

34

1

23215.7

63

1

2

3215.1

97

6

84

23246.3

47

15

23245.4

57

15c

23230.9

08

11

23230.1

90

3

23214.5

07

3

2

3213.9

59

0

85

23245.4

57

5

23244.5

72

12

23229.8

52

6

23229.1

09

19c

23213.2

32

1

2

3212.6

65

36c

86

23244.5

72

23c

23243.6

89

7

23228.7

65

3

23228.0

54

1

23211.9

31

17c

2

3211.4

06

27c

2001 NRC Canada


24/45

322 Can. J. Phys. Vol. 79, 2001

Tab

leA1.

(continued).

(2,

1)R

ee

(2,

1)Q

fe

(2,

1)P

ee

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

79Br

oc

81Br

oc

87

23242.7

89

22c

23227.6

56

8

23226.9

68

3

23210.6

17

34c

2

3210.1

50

1

88

23242.6

57

28c

23241.8

66

27c

23226.5

40

14

23225.8

64

10

23209.3

31

10

2

3208.8

46

10

89

23241.7

36

4

23240.9

41

42c

23225.4

18

13

23224.7

66

3

23208.0

26

8

2

3207.5

38

10

90

23240.7

43

25c

23239.9

46

0

23224.2

87

9

23223.6

43

2

23206.7

03

20c

2

3206.2

25

3

91

23239.7

76

13

23238.9

83

3

23223.1

45

2

23222.5

18

12

23205.3

00

34c

2

3204.9

08

13

92

23221.9

91

5

23221.3

61

3

23203.9

62

10

2

3203.5

24

26c

93

23237.8

03

9

23237.0

17

9

23220.8

20

8

23220.2

08

10

23202.6

11

13

2

3202.1

68

23c

94

23236.7

54

23c

23236.0

29

25c

23219.6

25

0

23219.0

30

6

23201.1

99

12

2

3200.8

21

1

95

23235.7

14

33c

23234.9

89

3

23218.4

16

10

23217.8

56

17c

23199.8

07

4

2

3199.4

28

9

96

23234.6

71

33c

23233.9

57

2

23217.2

09

3

23216.6

43

3

23198.4

19

20c

2

3198.0

29

11

97

23233.6

66

19c

23232.9

27

16c

23215.9

93

6

23215.4

24

6

23196.9

77

5

2

3196.6

21

10

98

23232.5

84

7

23214.7

54

5

23214.2

18

12

23195.5

36

3

2

3195.1

92

17c

99

23230.7

90

5

23213.4

93

5

23212.9

75

5

23194.0

84

2

2

3193.7

85

10

100

23212.2

29

5

23211.7

29

9

23192.6

30

12

2

3192.3

30

3

101

23191.1

75

35c

2

3190.8

64

3

(0,

2)Q

fe

(2,

0)Q

fe

J"

79Br

oc

81Br

o

c

79Br

oc

81Br

oc

11

22402.8

50

12

12

22402.7

40

6

23584.6

97

26c

13

22402.6

45

24c

23584.5

77

27c

14

23584.3

47

17c

15

22402.3

38

4

22405.8

18

14

23587.1

08

7

23584.1

86

21c

16

22402.1

91

3

22405.6

77

2

23583.9

41

12

17

22402.0

28

4

22405.4

83

35c

23586.6

64

7

23583.7

59

33c

18

22401.8

33

18c

22405.3

54

8

23586.4

19

4

19

22401.6

42

26c

22405.1

60

5

23586.1

42

17c

23583.2

33

2

20

22401.4

71

5

22404.9

77

2

23585.9

16

26c

23582.9

58

11

21

22401.2

86

13

22404.7

73

1

23582.6

92

2

22

22401.0

77

15c

22404.5

88

23c

23585.3

19

7

23582.3

94

5

23

22400.8

30

11

22404.3

54

8

24

22400.6

18

8

22404.1

04

12

23584.6

97

17c

23581.7

68

6

25

22400.3

69

0

22403.8

91

12

23584.3

47

3

23581.4

41

0

26

22400.1

04

15

22403.6

25

5

23583.9

95

1

23581.0

97

1

27

22399.8

49

10

22403.3

49

24c

23583.6

27

5

23580.7

20

18c

28

22403.1

14

8

23583.2

33

22c

23580.3

47

19c

29

22399.3

02

9

22402.8

50

19c

23582.8

82

17c

23579.9

86

6

30

22399.0

19

2

22402.5

48

4

23582.4

58

4

23579.5

63

18c

2001 NRC Canada


25/45


TableA1.

(continued).

(0,

2)Q

fe

(2,

0)Q

fe

J"

79Br

oc

81Br

o

c

79Br

oc

81B

r

oc

31

22402.2

46

2

23582.0

59

14c

23579.1

44

26c

32

22398.3

93

22c

22401.9

26

17c

23581.6

09

6

23578.7

41

3

33

22398.0

92

5

22401.6

00

29c

23581.1

66

4

23578.3

17

11

34

22397.7

57

13

22401.2

86

18c

23580.7

20

7

23577.8

40

14

35

22397.4

33

0

22400.9

75

4

23580.2

51

8

23577.3

93

5

36

22397.0

91

4

22400.6

18

10

23579.7

59

1

23576.9

02

7

37

22396.7

31

0

22400.2

66

9

23576.4

11

7

38

22396.3

63

1

23578.7

41

8

23575.8

99

13

39

22395.9

89

0

22399.5

22

19c

23578.2

18

7

23575.3

96

2

40

22395.6

07

4

22399.1

52

7

23577.6

65

21c

23574.8

73

11

41

22395.1

98

10

22398.7

64

5

23577.1

40

6

23574.3

21

4

42

22394.7

97

7

22398.3

93

26c

23576.5

82

13

23573.7

56

3

43

22394.3

75

15

22397.9

62

4

23575.9

81

9

23573.1

79

8

44

22393.9

61

6

22397.5

37

0

23575.3

96

2

23572.5

95

7

45

22393.5

26

7

22397.0

91

18c

23574.7

93

0

23572.0

05

2

46

22393.0

96

6

22396.6

66

4

23574.1

82

9

23571.3

97

6

47

22392.6

18

19c

22396.2

16

5

23573.5

29

12

23570.7

68

2

48

22392.1

85

10

22395.7

80

17c

23572.8

78

17c

23570.1

27

0

49

22391.7

03

1

22395.2

92

4

23572.2

44

9

23569.4

65

10

50

22391.2

08

13

22394.7

97

22c

23571.5

66

4

23568.8

10

0

51

22390.7

28

1

22394.3

20

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T. Hirao and P.F. Bernath- Low-lying electronic states of CuBr

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