Knowledge Bank

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 $H2O$ and $D2O$ dissolved in some inert solvents.