Central-Field Approximation for the Electronic Wave Functions of Simple Molecules

Abstract

The use of a central‐field type of molecular orbital for the electronic wave functions of simple molecules has been investigated and application has been made to H₂, H₂O and CH₄. Ionization potentials calculated with the use of these wave functions are generally in good agreement with experimental values. No empirical data have been used in these calculations except the known equilibrium dimensions of the molecules. Interactions of all electrons are included. Configuration interaction, however, is not used. Excitation potentials for H₂O and CH₄ are not in very good agreement with experimental values, which possibly means that configuration interaction cannot be neglected in such calculations.