Abstract
We computed the optimized geometries and energy separations of several electronic states of Ga 3As 2 and Ga 2As 3 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 Ga 3As 2 are computed. Two nearly degenerate structures and several excited states were found for Ga 3As 2 while the Ga 2As 3 cluster exhibits undistorted trigonal bipyramidal states.
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