VIBRATIONAL FREQUENCY SHIFTS OF POLYATOMIC SOLUTES
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Date
1977
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Ohio State University
Abstract
A general method has been developed for calculating intermolecular force constants for polyatomic solutes using an extension of the F-G matrix method. Vibrational frequency-shift data are used to determine a set of ``external” force constants which represent first and second derivatives of $U^{\prime}$, the potential describing solute-solvent interaction, with respect to the various internal coordinates of the solute molecule. The method will be illustrated using the vibrational frequencies of $H_{2}O$ and $D_{2}O$ dissolved in some inert solvents.
Description
Author Institution: Centre de Recherches sur les Atomes et les Mol\'{e}cules et D\'{e}partement de Chimie, Universit\'{e} Laval