CONFIGURATION-INTERACTION STUDY OF THE POTENTIAL-ENERGY SURFACE OF THE 3 LOWEST SINGLET A' AND A'' STATES OF HCP

Multireference configuration interaction calculations have been carrie d out to obtain the potential energy surfaces of the three lowest 1A' and 1A'' states of HCP as function of the CP distance and the HCP angl e for a fixed CH distance of 1.071 angstrom. The calculated excitation energies are in good accord with corresponding experimental values, w herever available. Features of the potential surfaces are discussed an d compared with experimental findings. For 3(1)A', a low-energy dissoc iation channel towards HC + P is predicted as well as heterogeneous pr edissociation via 2(1)A''.