Calculation of Atomic Valence State Energies

Given a molecular valence-bond wave function (constructed according to the approximation of perfect pairing), the general theory is presented for calculating either (1) the energy following complete nonadiabatic dissociation of the atoms (hence, the promotional energy) or (2) the intra-atomic energy of the molecule for equilibrium positions of the nuclei. It is found that existent methods and tables are generally sufficient for treating only molecules having less than two unpaired electrons and, if hybridization is admitted, only molecules having less than two bonds. Tables are here given which serve the needs with respect to all possible structures involving s- and p-valence electrons. Promotional energies for the CH and CH2 molecules are derived for illustration.