A Numerical Variational Method for Calculating Accurate Vibrational Energy Separations of Small Molecules and Their Ions

Abstract

A combination of known methods have been spliced together in order to calculate accurate vibrational energies and wavefunctions. The algorithm is based on the Rayleigh-Ritz variational procedure in which the trial wavefunction is a linear combination of configuration products of one-dimensional basis functions. The Hamiltonian is that due to Carney and Porter (1976). The kernel of the algorithm consists o( the one-dimensional basis functions, which are the finite element solutions of the associated one-dimensional problems.