Theoretical study of the electronic structure and bonding of LaNH

We present the results of a theoretical investigation on the geometries and energy levels of the experimentally relevant doublet spin states of LaNH which have been observed earlier by laser excitations from the ground state. These electronic states have been studied using state averaged MCSF calculations followed by multi-reference configuration-interaction (MRCI) techniques. The computed values for the state energy, bond length, vibrational frequency, and dipole moment of states which were characterized experimentally by previous authors are in excellent agreement. Physical insights of nature of bonding and electronic charge distributions on individual atoms are discussed.