Geometries and electronic structures of Ga2Se3, Ga3Se2 and their anions. Theoretical insights |
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Authors: | N. Seeburrun H. H. Abdallah E. F. Archibong P. Ramasami |
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Affiliation: | (1) Department of Chemistry, University of Mauritius, Reduit, Mauritius;(2) School of Chemical Sciences, Universiti Sains Malaysia, Penang, Malaysia;(3) Department of Chemistry, University of Namibia, Windhoek, Namibia; |
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Abstract: | We hereby report a theoretical study on the equilibrium geometries, electronic structures and harmonic vibrational frequencies of Ga2Se3, Ga3Se2 and their anions. The ground and low-lying excited states of Ga2Se3−, Ga2Se3, Ga3Se2− and Ga3Se2 are studied at the B3LYP and/or MP2 and CCSD(T) levels in conjunction with 6-311+G(d) and 6-311+G(2df) one particle basis sets. Ga2Se2− adopts the C2v kite geometry while Ga2Se3 has a ‘V’ geometry. Ga3Se2− has a three-dimensional ‘D3h ’ geometry and Ga3Se2 prefers the three-dimensional ‘C2v ’ structure. Electron detachment energies from the ground electronic states of the anions to several neutral states are reported and discussed. At CCSD(T)//MP2 level, the adiabatic electron affinity (AEA) of Ga2Se3 is calculated to be 3.23 eV when using the 6-311+G(2df) basis set and that of Ga3Se2 is 2.77 eV with the 6-311+G(d) basis set. The findings of this research are analyzed and compared with gallium oxide and sulfide analogues. |
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