Date post: | 28-Mar-2015 |
Category: |
Documents |
Upload: | jada-russell |
View: | 220 times |
Download: | 0 times |
Water monomer linelists
Matt BarberJonathan TennysonDepartment of Physics and AstronomyUniversity College London
December 2009
Monomer line list
Extended to cover 800-20000 cm-1
Now uses HITRAN 2008 The HITRAN 2008 molecular spectroscopic database
Rothman, LS; Gordon, IE; Barbe, A, et al. JQSRT 110, 533-572 (2009) with correction to 8000 – 9000 cm-1 region
Includes calculated line profile data
IUPAC group: Recommends not using Voigt profiles – introduce speed-dependent widths
Monomer linelists: general strategy
Augment Hitran with1. Other experimental data2. Our calculated data (BT2 linelist)Aim: to model CRDS experiments at 100 C
12800 12850 12900 12950 13000 13050 13100 13150 13200
0.00E+000
1.00E-026
2.00E-026
3.00E-026
4.00E-026
5.00E-026
6.00E-026
7.00E-026
8.00E-026
HITRAN (296K)
UCL (296K)
Frequency / cm-1
Inte
nst
ity /
cm m
ol-
1UCL and HITRAN spectra compared at 296K
12800 12850 12900 12950 13000 13050 13100 13150 13200
0.00E+000
1.00E-026
2.00E-026
3.00E-026
4.00E-026
5.00E-026
6.00E-026
7.00E-026
8.00E-026
HITRAN (368K)
UCL (368K)
Frequency /cm-1
Inte
nsi
ty/ c
m m
ol-
1UCL and HITRAN spectra compared at 368K
Monomer linelists: general strategy
Augment Hitran with1. Other experimental data2. Our calculated data (BT2 linelist)Aim: to model CRDS experiments at 100 C
Extensions to this strategy:1. Calculated pressure broadening parameters
(Voronin et al) added where none present.2. Special analysis of 7000 – 10000 cm-1 region.
5000 5100 5200 5300 5400 5500 56000.6
0.7
0.8
0.9
1
1.1
1.2
1.3
1.4
Comparison of line lists
Frequency / cm-1
Ratio
of H
ITR
AN
08/U
CL09
6000 6500 7000 7500 8000 8500 9000 9500 10000 10500 11000
0.6
0.7
0.8
0.9
1
1.1
1.2
1.3
1.4
1.5
1.6
Frequency / cm-1
Ra
tio o
f UC
L0
9/H
ITR
AN
08
Comparison of calculated vs HITRAN intensites: near IR
Expect theory to ~2% too strong.Conclusion: HITRAN intensities 8000 - 9500 cm-1 are too weak
Monomer linelists: general strategy
Augment Hitran with1. Other experimental data2. Our calculated data (BT2 linelist)Aim: to model CRDS experiments at 100 C
Extensions to this strategy:1. Calculated pressure broadening parameters
(Voronin et al) added where none present.2. Special analysis of 7000 – 10000 cm-1 region. Calculated intensities used in place of HITRAN 8000 - 9500 cm -1.
Conclusion
Our linelists appear to make a significant difference (improvement)
Work on this now complete (?)