Intermolecular Potential-Energy Functions for Pairs of Simple Polyatomic Molecules

Intermolecular potential-energy functions for pairs of simple polyatomic molecules are calculated by assuming that the total interaction is the sum of all the interactions between atom pairs on the two molecules. The interaction parameters for the constituent atoms are evaluated from noble-gas and diatomic-gas data. The calculated potential-energy functions are tested by calculating second virial coefficients and comparing with experimental data. It is generally found that the calculated potential-energy functions are good approximations for the molecules considered.