Abstract
Complete active space MCSCF (CASSCF) followed by full second-order configuration interaction (SOCI) calculations are carried out on the low-lying electronic states of GaH n and GaH n + ( n=1–3). The equilibrium geometries of these species, bond energies D 0(H n-1 Ga-H) and ionization potentials (IPs) of GaH n are calculated. The IPs of GaH n exhibit odd-even alternations. The ground state of GaH 2 is found to be bent while GaH 2 + is linear. The ground state of GaH 3 is found to be 1A 1 (triangular-planar) while that of GaH 3 + is a Jahn-Teller distorted 2B 2 (C 2v) state.
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