Electronic states of Ga3P and GaP3 clusters

Complete active space multi-configuration self-consistent field (CASSCF) followed by multi-reference singles+doubles configuration interaction (MRSDCI) computations are carried out on the low-lying electronic states of Ga3P and GaP3. The ground states of Ga3P and GaP3 are found to be 1A1 and 3A2, respectively, with trigonal pyramid geometries (C3v). Other low-lying excited electronic states of Ga3P and GaP3 are computed. Dipole-allowed transitions in the 2.56 and 1.07 eV regions are predicted for Ga3P and GaP3, respectively. The relative stability of small clusters GaxPy (x+y=3–5) is discussed.