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Semiclassical calcu...
Semiclassical calculations of collision line broadening in Raman spectra of N-2 and CO mixtures
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- Afzelius, Mikael (författare)
- Lund University,Lunds universitet,Förbränningsfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Combustion Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH
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- Bengtsson, Per-Erik (författare)
- Lund University,Lunds universitet,Förbränningsfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Combustion Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH
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Bonamy, J (författare)
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(creator_code:org_t)
- AIP Publishing, 2004
- 2004
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 120:18, s. 8616-8623
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Abstract
Ämnesord
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- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
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