Methane calculations using the multiple-scattering technique with x α exchange

Abstract

Calculations for methane using the multiple-scattering Xα (MSXα) method are reported. The total energy, symmetric (“breathing” mode) potential energy curve, symmetric harmonic force constant, and ionization energies are given. Comparison reveals that all of these quantities compare well with typical Hartree-Fock (HF) calculations with the ionization energies obtained and long-range part of the potential energy curve being superior to HF.