Studies in Molecular Structure. VII. Limited Configuration Interaction for Selected First-Row Diatomics

Abstract

Calculations on selected first-row diatomic molecules using a limited configuration interaction with minimal LCAO MO SCF wave functions are described. Molecular energies, dipole moments, and population analyses are tabulated and discussed. These results provide an extensive foundation for a tentative evaluation of the value of limited configuration interaction for LiH, BH, NH (d1Σ+), HF, Li2, C2, N2, F2, LiF, CO, and BF within the limits of the approximations used.