ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.465394
