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The geometries and the harmonic vibrational frequencies for several GaSO doublet state isomers have been predicted at density functional theory levels with a 6-311+G* basis set. Results have indicated that there are five doublet states (two cyclic, two linear and one bent), but only four of them keep S-O bond linkage. The ground state corresponds to a cyclic 2 A ' ' structure. The...
The structural and the bonding properties have been predicted for AlS 2 species with C 2v symmetry in quartet state using density functional theory (DFT), MPn (n=2,3,4 with different substitutions) and CCSD(T) all-electron correlation methods with 6-311+G* basis set. The geometrical optimizations and the harmonic vibrational frequency analysis are performed using DFT and CCSD...
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