Ab initio study of high-spin chemical bonding of MCO and MCS (MYMo)

Abstract

The high-spin electronic ground states of MCO and MCS molecules, where MY, Zr, Nb, Mo, were calculated with ab initio method. Relativistic small-core Hartree—Fock pseudopotentials were used for the metal atoms, and flexible basis sets were used for all atoms. Single and double configuration interactions and perturbation calculations were done. The equilibrium geometries, vibrational frequencies, bond energies, dipole moments, electron affinities, and ionization potentials are reported. The equilibrium characteristics of the anions and cations of those molecules were also given. The (YMo) CO and (YMo) CS molecules showed similar properties as the (ScCr) CO and (ScCr) CS molecules.