TITLE

Statistical mechanics of solvent induced forces and vibrational frequency shifts. Low density expansions and Monte Carlo simulations

AUTHOR(S)
de Souza, Luís E. S.; Guerin, Claudia B. E.; Ben-Amotz, Dor; Szleifer, Igal
PUB. DATE
December 1993
SOURCE
Journal of Chemical Physics;12/15/1993, Vol. 99 Issue 12, p9954
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Theoretical expressions are presented for the solvent configuration averaged force on a diatomic solute throughout the vapor–liquid density range. Analytical low density expansions and solvent configurational space averages are used to predict solvent induced changes in solute vibrational frequency. Purely classical Monte Carlo simulation results for a system representing bromine (Br2) dissolved in argon agree quantitatively with previous coupled quantum-classical results of Herman and Berne, up to liquid densities. It is found to be impossible to obtain a red gas to liquid shift (such as that typically observed experimentally) in any realistic diatomic system with only binary solvent atom–solute atom interaction potentials. However, redshifts are predicted when a three-atom potential, in which the solute–solvent interaction depends on solute bond length, is introduced.
ACCESSION #
7629398

 

Related Articles

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics