Electronic states of Ga(3)Si, GaSi(3), and their ions.

  title={Electronic states of Ga(3)Si, GaSi(3), and their ions.},
  author={Xiaolei Zhu},
  journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy},
  volume={62 1-3},
  • Xiaolei Zhu
  • Published 2005 in
    Spectrochimica acta. Part A, Molecular and…
The equilibrium geometries and electronic states of Ga(3)Si, GaSi(3), and their ions are investigated using the complete active space self-consistent-field (CASSCF) and DFT(B3LYP)/CCSD(T) techniques. The (2)B(1), (3)B(1), and (1)A(1) states in C(2v) symmetry with a planar quadrilateral geometry are found to be the ground states of Ga(3)Si, Ga(3)Si(+), and Ga(3)Si(-), respectively. On the other hand, the ground states of GaSi(3), GaSi(3)(-) are also predicted to undergo Jahn-Teller distortion to… CONTINUE READING

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