Abstract
The equilibrium geometries and electronic states of Ga 3Si, GaSi 3, and their ions are investigated using the complete active space self-consistent-field (CASSCF) and DFT(B3LYP)/CCSD(T) techniques. The 2B 1, 3B 1, and 1A 1 states in C 2v symmetry with a planar quadrilateral geometry are found to be the ground states of Ga 3Si, Ga 3Si +, and Ga 3Si −, respectively. On the other hand, the ground states of GaSi 3, GaSi 3 − are also predicted to undergo Jahn–Teller distortion to the 2A″ and 1A′ states in C s with a distorted triangular pyramid geometry, respectively, whereas that of GaSi 3 + is found to be the 1A 1 state in C 3v with symmetric triangular pyramid structure. Binding energies, electron affinities, ionization energies of Ga 3Si and GaSi 3 are computed at the CCSD(T)/QCISD(T) level and discussed.
Published Version
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