Wave functions for the methane molecule

Mills, I. (1958) Wave functions for the methane molecule. Molecular Physics, 102 (2). pp. 99-106. ISSN 1362-3028 doi: 10.1080/00268975800100131

Abstract/Summary

If the potential field due to the nuclei in the methane molecule is expanded in terms of a set of spherical harmonics about the carbon nucleus, only the terms involving s, f, and higher harmonic functions differ from zero in the equilibrium configuration. Wave functions have been calculated for the equilibrium configuration, first including only the spherically symmetric s term in the potential, and secondly including both the s and the f terms. In the first calculation the complete Hartree-Fock S.C.F. wave functions were determined; in the second calculation a variation method was used to determine the best form of the wave function involving f harmonics. The resulting wave functions and electron density functions are presented and discussed