Electronic states and potential energy curves of Ga 2P, GaP 2, and their ions

Abstract

Five low-lying electronic states of GaP 2 and GaP 2 +, and seventeen electronic states of Ga 2P and Ga 2P + are studied using the complete active space multi-configuration self-consistent field followed by multi-reference singles + doubles configuration interaction (MRSDCI) computations. Potential energy curves of the low-lying electronic states of these species are determined. Geometries, energy separations of these electronic states and the adiabatic ionization energies of Ga 2P and GaP 2 are computed.