AB-INITIO CHARACTERIZATION OF THE LOW-LYING VIBRATIONS OF HCO (DCO) IN THE (B)OVER-TILDE(2)A' STATE

We report a force field for HCO in the (B) over tilde (2)A' electronic state, based on ab initio electronic energies obtained using state-av eraged multiconfiguration-self-consistent field/configuration interact ion wave functions. The force field is used in rigorous calculations o f 27 excited vibrational states of HCO and DCO, which are compared wit h experiment. A detailed analysis of the fundamentals of HCO and DCO s uggests a reassignment of the experimental fundamentals of DCO is nece ssary. (C) 1995 American Institute of Physics.