Jahn-Teller distortion geometries and electronic structures of Ga3Ge, GaGe3, and their ions

Computational studies on the geometric, electronic, and spectroscopic properties of electronic states are presented for GaGe3, Ga3Ge, and their ions using the CASSCF and DFT(B3LYP)/CCSD(T)/QCISD(T) techniques. The optimized geometries of electronic states, vibrational frequencies, energy separations, Mulliken populations, ionization energies, electron affinities, binding energies are obtained. The anion photoelectron spectra of GaGe3− and Ga3Ge− are predicted. In addition, the results from the low-lying states of GaGe3 and Ga3Ge are compared with those of GaSi3 and Ga3Si. Results demonstrate that the equilibrium geometries of most electronic states of GaGe3, Ga3Ge, and their ions exhibit Jahn-Teller distortion. It is interesting to find that there is not charge transfer between Ga and Ge atoms upon an electron attachment to the ground states of GaGe3 and Ga3Ge, while the amount of charge transfer between Ga and Ge atoms significantly increases upon an electron ionization from the ground state of Ga3Ge.