A general potential energy function for diatomic molecules

Abstract

Abstract A new and flexible function that is a valid representation of the potential energy of diatomic molecules within the entire range of accessible internuclear separations is proposed. This function is shown to be a member of a family of functions that includes previous polynomial functions having more restricted validity. Methods of generating the coefficients (parameters) of the new function are described, and tables of these parameters for a selection of molecules, including some ground and some excited electronic states,are presented.