Computed self-consistent field and singles and doubles configuration interaction spectroscopic data and dissociation energies for the diatomics B₂, C₂, N₂, O₂, F₂, CN, CP, CS, PN, SiC, SiN, SiO, SiP, and their ions

Abstract

Single configuration self-consistent field (SCF) calculations near the Hartree-Fock limit, and singles and doubles configuration-interaction (CI)(SDCI) calculations from this single SCF configuration have been performed for the ground and selected excited states of the molecules B2+, B2, C2+, C2, N2+, N2, O2+, O2, F 2+, F2, CN, CN-, CP, CS, PN, SiC, SiC-, SiN, SiN-, SiO, and SiP. Potential energy curves, with Davidson corrections, have been obtained around equilibrium separations. Equilibrium bond lengths, vibrational energies, ionization potentials, and dissociation energies are reported. © 1992 American Institute of Physics.