Publication
Title
A simulation study of the vibrationrotational spectra of HCl diluted in Ar: rotational dynamics and the origin of the Q-branch
Author
Abstract
A quantum stochastic simulation of the rotational motion of HCl molecules diluted in fluid Ar is presented at both sub-critical and supercritical temperatures. Simulated spectra are compared with the experimental data on the fundamental vibrationrotation IR band profiles for HCl in mixtures with dense Ar obtained at different thermodynamic states. Features of the observed triple PQR band structure are reproduced by simulations in a reasonable agreement with the experiment. A comparative study is made with the results of alternative classical molecular dynamics and classical stochastic simulations. The solute orientational relaxation, the relaxation time scales involved, the statistical properties of the nearest neighbor environment, and the nature of the central Q-branch are discussed.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2010
ISSN
0022-2860
Volume/pages
976:1/3(2010), p. 42-48
ISI
000280244400007
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
[E?say:metaLocaldata.cgzprojectinf]
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 19.08.2010
Last edited 25.11.2017
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