Natural Orbital Valence Shell CI Studies of Diatomic Molecules. II. Potential Energy Curves and Spectra of Boron Carbide

Abstract

A method of using natural orbitals and valence shell configuration mixing is applied to obtain spectral properties within the clamped nuclei approximation for diatomic boron carbide. This molecule, known to exist from mass spectroscopic studies but not further studied, is shown to have a ${}^4{\Sigma }^{-}$ ground state and a dissociation energy greater than 2.9 eV.