THEORETICAL-STUDY OF THE POTENTIAL-ENERGY SURFACES AND DYNAMICS OF CANC CACN/

Potential energy surfaces for the ground and two low-lying electronica lly excited states of CaNC/ CaCN, are calculated using the ab initio m olecular orbital (MO) configuration interaction (CI) method. The absor ption and emission spectra of the system are computed by performing ti me-dependent quantum dynamical calculations on these surfaces. The mos t stable geometries for the two lowest lying 1(2) Sigma(+) and 1(2) Pi electronic states correspond to the calcium isocyanide (CaNC) structu re. These two states are characterized by ionic bonding and the potent ial energy curves along the bending coordinate are relatively isotropi c. The result of our wave packet dynamics shows that the characteristi cs of the experimental spectra observed by the laser-induced fluoresce nce spectroscopy can be explained by the Renner-Teller splitting. (C) 1997 American Institute of Physics.