Spin densities in LiH+

Abstract

Electronic energies and spin density distributions for LiH+ have been determined by spin-polarized self-consistent-field and full configuration interaction calculations with several basis sets. For the 2Σ ground state Re, De ,the dipole moment, and vibrational level spacings have been estimated. The lowest 2Π state is purely repulsive, but the vertical excitation energy to it from the rovibronic ground state has been estimated. Spin densities have been investigated at the nuclei and as distributions in space. Direct and spin-polarization contributions are discussed. Spin densities at the nuclei are found to be sensitive to inclusion in the basis set of very compact functions, and to correlation.