An ab initio and density functional study of GaP3− and GaP3

The electronic structure of GaP3− and GaP3 is investigated using density functional theory (B3LYP-DFT), second-order Møller-Plesset perturbation theory (MP2) and the coupled cluster [CCSD(T)] approximation in conjunction with the 6-311+G(2df) one particle basis set. The ground state of GaP3− is computed to be 2A′ with a Cs geometry. Vertical electron detachment energies of the anion are reported and three of the bands observed in the GaP3− photodetachment spectrum are reassigned. The ground state of GaP3 is computed to be 1A′-Cs with a 1A1-C2v state within 0.3 eV above. The adiabatic electron affinity (AEA) of GaP3 is calculated to be 1.84 eV at the CCSD(T)//B3LYP and CCSD(T)//MP2 levels.