A Study of NH Radical by the LCAO-SCF Molecular Orbital Method (and) a Molecular Orbital Treat¬ment of Simple Open Shell Molecu-1ar Systems

摘要

Wave functions, orbital energies, and total molecular energies have been obtained for the ground and five excited states of the NH radical. The Roothaan method was used, modified for the case of a molecule with unfilled orbital8. Separate self-consistent procedures were carried out for the ground state and a doubly excited state, while results for the intermediate excited states could be calculated with the ground state orbitals. Dissociation energies, dipole moments, and electron population analyses were also computed.nComparison with the spares experimental data indicates that the calculated states are too widely separated in energy. It is also found that this complete treatment gives higher energy values than Higuchi re-ported in an incomplete computation employing various approximations, although the wave functions are little changed.