Webbläsaren som du använder stöds inte av denna webbplats. Alla versioner av Internet Explorer stöds inte längre, av oss eller Microsoft (läs mer här: * https://www.microsoft.com/en-us/microsoft-365/windows/end-of-ie-support).

Var god och använd en modern webbläsare för att ta del av denna webbplats, som t.ex. nyaste versioner av Edge, Chrome, Firefox eller Safari osv.

Semiclassical calculations of collision line broadening in Raman spectra of N-2 and CO mixtures

In English

Författare

Summary, in English

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.

Publiceringsår

2004

Språk

Engelska

Sidor

8616-8623

Publikation/Tidskrift/Serie

Journal of Chemical Physics

Volym

120

Issue

18

Dokumenttyp

Artikel i tidskrift

Förlag

American Institute of Physics (AIP)

Ämne

  • Atom and Molecular Physics and Optics

Status

Published

ISBN/ISSN/Övrigt

  • ISSN: 0021-9606