Vibrational frequencies from anharmonic ab intio/empirical potential energy functions: nitrosyl chloride

Abstract

An ab initio/empirical potential energy function has been constructed for ONCl from ab intio SCF/gradient calculations and little experimental information (equilibrium geometry and fundamentals for 16O 14N 35Cl). A larger number of vibrational band centers for five different isotopes is calculated from Watson's form of the vibrational hamiltonian by the variational method of Whitehead and Handy.