Ab initio SCF investigation of the core and inner valence electron binding and relaxation energies of the CH 4, C 2 H 2 and C 2 H 6 molecules

Abstract

Ab initio ΔSCF values of the electron binding and relaxation energies are presented for the four deepest molecular orbitals of methane, acetylene and the two symmetry forms of ethane. Special attention is paid to the inner valence molecular region with regard to the symmetry-constrained Hartree—Fock calculations. The symmetry-constrained effect for the 1 t 2 outer valence orbital of methane has also been investigated. The phenomena due to the broken symmetry are discussed on the basis of the configuration-interaction procedure.