Structures and electron detachment energies of and

The ground and low-lying excited states of Ga 2 S 3 - , Ga2S3, Ga 3 S 2 - and Ga3S2 are studied using B3LYP, MP2 and CCSD(T) methods with flexible one-particle basis sets. Neutral Ga2S3 and Ga3S2 have similar C2ν ‘V’ gas phase equilibrium geometry. On the other hand, Ga 2 S 3 - adopts the C2ν kite geometry while Ga 3 S 2 - prefers the three dimensional geometry (D3h symmetry). Electron detachment energies from the ground electronic states of the anions to several neutral states are presented and discussed. The predicted adiabatic electron affinities of Ga2S3 and Ga3S2 are 3.30 eV and 2.76 eV at the CCSD(T)//B3LYP level and 6-311+G(2df) as the basis set.