Semiclassical calculations of collision line broadening in Raman spectra of N-2 and CO mixtures
Afzelius, Mikael LU ; Bengtsson, Per-Erik LU
and Bonamy, J
(2004)
In Journal of Chemical Physics
120(18).
p.8616-8623
- Abstract
- We present a detailed theoretical study of pressure-broadened Raman line shapes in binary mixtures of nitrogen and carbon monoxide. The semiclassical Robert-Bonamy theory was used to calculate self-broadened Q-branch linewidths of N-2 and CO, and Lennard-Jones (LJ) potential energy surface parameters were fixed by comparing our results with extensive experimental linewidth data. For the case of N-2, the ab initio PES8 potential energy surface was investigated, however, the anisotropic repulsive part had to be reduced to ensure a good agreement with experimental linewidths. The agreement between calculations and experiments was remarkably good, both for self-broadened N-2 and CO Q-branch linewidths. Yet, our calculations were not able to... (More)
- We present a detailed theoretical study of pressure-broadened Raman line shapes in binary mixtures of nitrogen and carbon monoxide. The semiclassical Robert-Bonamy theory was used to calculate self-broadened Q-branch linewidths of N-2 and CO, and Lennard-Jones (LJ) potential energy surface parameters were fixed by comparing our results with extensive experimental linewidth data. For the case of N-2, the ab initio PES8 potential energy surface was investigated, however, the anisotropic repulsive part had to be reduced to ensure a good agreement with experimental linewidths. The agreement between calculations and experiments was remarkably good, both for self-broadened N-2 and CO Q-branch linewidths. Yet, our calculations were not able to predict the experimentally observed difference between Q- and S-branch linewidths of self-broadened N-2. The central results of this work are the Q-branch linewidths of N-2-CO and CO-N-2, which have been calculated through an extrapolation of the parameters of the potential energy surfaces used for self-broadened linewidths by common combination rules. (C) 2004 American Institute of Physics. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/279396
- author
- Afzelius, Mikael
LU
; Bengtsson, Per-Erik
LU
and Bonamy, J
- organization
- publishing date
- 2004
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 120
- issue
- 18
- pages
- 8616 - 8623
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000221298500034
- pmid:15267789
- scopus:2542424652
- ISSN
- 0021-9606
- DOI
- 10.1063/1.1689957
- language
- English
- LU publication?
- yes
- id
- 5dfeceda-f36d-430c-be70-119d34b1bf83 (old id 279396)
- date added to LUP
- 2016-04-01 11:51:27
- date last changed
- 2022-02-03 06:08:13
@article{5dfeceda-f36d-430c-be70-119d34b1bf83,
abstract = {{We present a detailed theoretical study of pressure-broadened Raman line shapes in binary mixtures of nitrogen and carbon monoxide. The semiclassical Robert-Bonamy theory was used to calculate self-broadened Q-branch linewidths of N-2 and CO, and Lennard-Jones (LJ) potential energy surface parameters were fixed by comparing our results with extensive experimental linewidth data. For the case of N-2, the ab initio PES8 potential energy surface was investigated, however, the anisotropic repulsive part had to be reduced to ensure a good agreement with experimental linewidths. The agreement between calculations and experiments was remarkably good, both for self-broadened N-2 and CO Q-branch linewidths. Yet, our calculations were not able to predict the experimentally observed difference between Q- and S-branch linewidths of self-broadened N-2. The central results of this work are the Q-branch linewidths of N-2-CO and CO-N-2, which have been calculated through an extrapolation of the parameters of the potential energy surfaces used for self-broadened linewidths by common combination rules. (C) 2004 American Institute of Physics.}},
author = {{Afzelius, Mikael and Bengtsson, Per-Erik and Bonamy, J}},
issn = {{0021-9606}},
language = {{eng}},
number = {{18}},
pages = {{8616--8623}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{Semiclassical calculations of collision line broadening in Raman spectra of N-2 and CO mixtures}},
url = {{http://dx.doi.org/10.1063/1.1689957}},
doi = {{10.1063/1.1689957}},
volume = {{120}},
year = {{2004}},
}