SCF MO's and Molecular Properties of Methyl Fluoride

Abstract

The SCF MO's of CH3F have been calculated by using bases of up to 47 STO's. The best molecular energy obtained is − 139.0612 a.u. The ground-state wavefunctions have been utilized to compute several observables corresponding to one-electron operators, viz., the electric dipole, quadrupole, and octopole moments, the electric field gradient at the carbon atom and at the proton, and the diamagnetic part of the susceptibility. In addition, by using the coupled HF perturbation theory, the electric polarizability and the paramagnetic part of the susceptibility have been computed.