Geometries and potential energies of electronic states of GaX2 and GaX3 (X=Cl, Br, and I)

Abstract

Twelve electronic states of GaCl2, GaBr2, and GaI2 and the 1A1′ electronic states of GaCl3, GaBr3, and GaI3 are investigated using the complete active space multiconfiguration self-consistent-field (CAS-MCSCF) technique which included up to 58 700 configurations followed by multireference singles+doubles configuration interaction (MRSDCI) method which included a larger configuration space. Potential energy surfaces of four doublet electronic states of GaCl2, GaBr2, and GaI2 are obtained. Seven excited electronic states of GaBr3 are also studied. The ground states of GaX2 (X=Cl, Br, and I) species are found to be of X 2A1 symmetries (C2v), while the ground states of GaX3 species are found to be of X 1A1′ symmetries (D3h). The potential energy surfaces of the excited 2B1 states of GaX2 compounds exhibit double minima. The dissociation energies and the atomization energies of GaX2 and GaX3 are computed.