Advanced

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:
author
organization
publishing date
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
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
2007-08-28 15:30:03
date last changed
2017-04-23 03:30:45
@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},
  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},
  volume       = {120},
  year         = {2004},
}