Electronic states of Ga2P2

Geometries and energy separations of sixteen electronic states of the Ga2P2 cluster are computed using the complete active space multi-configuration self-consistent field followed by multi-reference singles + doubles configuration interaction (MRSDCI) computations that included over a million configurations. The ground state of Ga2P2 was found to be a 1Ag state with an equilibrium structure of a rhombus. Low-lying 3Au, 1Au, and 3B2g excited states are also found with the same geometries. In addition, several other excited states are obtained.