Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9757067 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2005 | 8 Pages |
Abstract
The equilibrium geometries and electronic states of Ga3Si, GaSi3, and their ions are investigated using the complete active space self-consistent-field (CASSCF) and DFT(B3LYP)/CCSD(T) techniques. The 2B1, 3B1, and 1A1 states in C2v symmetry with a planar quadrilateral geometry are found to be the ground states of Ga3Si, Ga3Si+, and Ga3Siâ, respectively. On the other hand, the ground states of GaSi3, GaSi3â are also predicted to undergo Jahn-Teller distortion to the 2Aâ³ and 1Aâ² states in Cs with a distorted triangular pyramid geometry, respectively, whereas that of GaSi3+ is found to be the 1A1 state in C3v with symmetric triangular pyramid structure. Binding energies, electron affinities, ionization energies of Ga3Si and GaSi3 are computed at the CCSD(T)/QCISD(T) level and discussed.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Xiaolei Zhu,