SCF-MO's and Molecular Properties of Methane

Abstract

SCF-MO's of the CH4 molecule have been calculated for the experimental geometry by using bases of up to 39 STO's. The best molecular energy obtained is −40.20452 a.u. The ground-state wavefunctions have been utilized to compute some one-electron properties, viz., the electric octupole moment, the electric field gradient at the protons, and the diamagnetic susceptibility. In addition, the electric polarizability and the paramagnetic susceptibility have been evaluated using a perturbed H–F calculation.