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, F2+, 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.