Molecular Potential Functions Expressed in Cartesian Coordinates: Application to the Orbital Valency Force Field

Abstract

Potential energy matrices are derived for molecules of the type XYn in terms of the Heath and Linnett orbital valency force field. Cartesian coordinates are used, and a simple calculation procedure is outlined that makes use of generally available computer subroutines for matrix diagonalization, etc. The method makes no use of symmetry coordinates, and is therefore particularly convenient for problems involving isotopic substitutions. Extension to larger molecules is suggested but not carried out in detail. The general method may be useful for other force field models, also.