Electronic states of the Ga3As2 and Ga2As3 clusters

We computed the optimized geometries and energy separations of several electronic states of Ga3As2 and Ga2As3 clusters using the complete active space multiconfiguration self-consistent-field (CASSCF) followed by multireference singles + doubles configuration interaction (MRSDCI) computations which included up to 1.9 million configurations. The properties of the electronic states in distorted and undistorted trigonal bipyramid, and edge-capped tetrahedron structures of Ga3As2 are computed. Two nearly degenerate structures and several excited states were found for Ga3As2 while the Ga2As3 cluster exhibits undistorted trigonal bipyramidal states.