Electric Moments and Molecular Orbitals for Methane

Abstract

The applicability of simple molecular orbital theory as a basis for determining approximate empirical wavefunctions useful for correlating molecular properties is examined for the methane molecule. It is found that LCAO molecular orbitals provide a fairly good approximation to the molecular wavefunction of methane in its equilibrium configuration, but represent the changes in the wavefunction produced by molecular deformation too crudely to provide an interpretation of its dipole‐moment derivatives determined by infrared intensity measurements on methane.