caa a22 4500 445865830 CHVBK 20180317145457.0 cr unu---uuuuu 170323e20110801xx s 000 0 eng 10.1140/epjd/e2011-10706-3 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-10706-3 Geometries and electronic structures of Ga2Se3, Ga3Se2 and their anions. Theoretical insights [Elektronische Daten] [N. Seeburrun, H. Abdallah, E. Archibong, P. Ramasami] 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. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Seeburrun N. Department of Chemistry, University of Mauritius, Reduit, Mauritius aut Abdallah H. School of Chemical Sciences, Universiti Sains Malaysia, Penang, Malaysia aut Archibong E. Department of Chemistry, University of Namibia, Windhoek, Namibia aut Ramasami P. Department of Chemistry, University of Mauritius, Reduit, Mauritius aut The European Physical Journal D Springer-Verlag 63/3(2011-08-01), 351-358 1434-6060 63:3<351 2011 63 10053 https://doi.org/10.1140/epjd/e2011-10706-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-10706-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Seeburrun N. Department of Chemistry, University of Mauritius, Reduit, Mauritius aut NATIONALLICENCE 700 1- Abdallah H. School of Chemical Sciences, Universiti Sains Malaysia, Penang, Malaysia aut NATIONALLICENCE 700 1- Archibong E. Department of Chemistry, University of Namibia, Windhoek, Namibia aut NATIONALLICENCE 700 1- Ramasami P. Department of Chemistry, University of Mauritius, Reduit, Mauritius aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 63/3(2011-08-01), 351-358 1434-6060 63:3<351 2011 63 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer