Spectroscopic properties of mixed gallium arsenide tetramers: GaAs3±, GaAs3, Ga3As±, and Ga3As

摘要: Spectroscopic properties of the low-lying electronic states Ga3As, As3Ga, and their anions cations are computed by complete active-space self-consistent field (CASSCF) followed multireference singles+doubles configuration interaction (MRSDCI) calculations that included up to 4.4 million configurations. Whereas ground state Ga3As is found be a symmetric triangular pyramidal (C3v) 1A1 structure, As3Ga predicted undergo Jahn-Teller distortion Cs 1A′ with folded geometry. The Ga3As− ion surprisingly planar (C2v) structure but GaAs3− exhibits nonplanar distorted energy separations number excited have been predict spectra these species. equilibrium geometries, vibrational frequencies, atomization energies, adiabatic ionization potentials, electron affinities, other for o...