Quantum time correlation functions for solute-solvent intermolecular potentials : Influence on the far-infrared spectrum

A comparative study between the theoretical far-infrared spectra of HCl in Ar (105 K), Kr (125 K) and Xe (175 K) liquids obtained by using classical and quantum intermolecular potential time correlation functions (TCF) is presented The obtained results show that the consideration of quantum TCF'...

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Bibliographic Details
Published in:Journal of molecular liquids 1992-10, Vol.54 (1), p.57-62
Main Authors: Roco, J.M.M., White, J.A., Velasco, S., Hernández, A.Calvo
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Molecular spectra
Physics
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Summary:A comparative study between the theoretical far-infrared spectra of HCl in Ar (105 K), Kr (125 K) and Xe (175 K) liquids obtained by using classical and quantum intermolecular potential time correlation functions (TCF) is presented The obtained results show that the consideration of quantum TCF's leads to an enhacement of the absorption in the winds of the spectra. Furthermore, whereas there are no significative diferences between widths of individual rotational lines calculated from classical and quantum TCF's, the shifts calculated from quantum TCF's are greater than those calculated with classical ones, specially for low values of j.
ISSN:0167-7322
1873-3166
DOI:10.1016/0167-7322(92)80067-R