Studies in Molecular Structure. V. Computed Spectroscopic Constants for Selected Diatomic Molecules of the First Row

Abstract

Limited LCAO MO functions were computed for several diatomic molecules at four different values of the internuclear distance near R_e, and the corresponding total energies fitted to a third degree polynomial in R. Spectroscopic constants ω_e, ω_ex_e, B_e, α_e, R_e, k_e were derived from the resulting potential curve and compared to observed values. The good agreement obtained in most cases suggests a valuable application of the self‐consistent field function. In addition calculations were made for a few more values of the internuclear distance providing a potential curve over a reasonably broad range around R_e.