Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set

Abstract

Molecular orbital wavefunctions are given for methane for three closely spaced values of the C–H distance near equilibrium. The basis set is a minimum set of Slater orbitals with optimized orbital exponents. The energies are less than 0.1 a.u. from estimated Hartree—Fock energies. Other properties of the molecule, including force constant, quadrupole coupling constant, and octopole moment are computed. Localized molecular orbitals have been determined for one case.