caa a22 4500 605512078 CHVBK 20210128100654.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-014-2555-3 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2555-3 Mono and digallium selenide clusters as potential superhalogens [Elektronische Daten] [Neelum Seeburrun, Edet Archibong, Ponnadurai Ramasami] We present a systematic theoretical study on mono and digallium selenide clusters, Ga m Se n (m = 1, 2 and n  =  1-4), along with their negatively and positively charged counterparts. Different theoretical methods, namely density functional theory (DFT), second-order Møller-Plesset perturbation theory (MP2) and coupled cluster singles and doubles, including non-iterative triples [CCSD(T)], were employed in conjunction with the 6-311+G(2df) basis set. The lowest-energy configurations of gallium selenides prefer to be planar, with the exception of cationic GaSe4 and Ga2Se4. The adiabatic electron affinities (AEA) of Ga m Se n (m = 1, 2 and n  = 1-4) clusters range from 1.07 to 3.78eV, and their adiabatic ionization potentials (AIP) vary from 7.57 to 8.76eV using the CCSD(T)//B3LYP level of theory. It was found that the AEAs of gallium selenides do not depend solely on the electrophilicity of the clusters but also on their electronic structures. No significant trend was observed in the AIP values and HOMO-LUMO (H-L) gaps with increase in cluster size of the mono and digallium selenide series. Among the dissociation channels, the decomposition of GaSe4 → GaSe2 + Se2 was found to be thermodynamically most favored. Furthermore, the AEAs of GaSe2, GaSe3, GaSe4 and Ga2Se4 were found to exceed that of the chlorine atom and are therefore termed as ‘superhalogens'. Finally, the AEAs of the Ga2X n (X = O-Se; n = 2-4) series were found to be almost similar. Graphical Abstract Gallium selenide clusters Springer-Verlag Berlin Heidelberg, 2015 Gallium selenides nationallicence Electronic structure nationallicence Adiabatic electron affinity nationallicence Adiabatic ionization potential nationallicence Seeburrun Neelum Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, 80837, Moka, Mauritius aut Archibong Edet Department of Chemistry and Biochemistry, University of Namibia, Windhoek, Namibia aut Ramasami Ponnadurai Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, 80837, Moka, Mauritius aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-12 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-014-2555-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2555-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Seeburrun Neelum Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, 80837, Moka, Mauritius aut NATIONALLICENCE 700 1- Archibong Edet Department of Chemistry and Biochemistry, University of Namibia, Windhoek, Namibia aut NATIONALLICENCE 700 1- Ramasami Ponnadurai Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, 80837, Moka, Mauritius aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-12 1610-2940 21:3<1 2015 21 894