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Title: | An ab initio study of antimony dicarbide (C<inf>2</inf>Sb) | Authors: | Milovanović, Milan Jerosimić, Stanka |
Issue Date: | 5-Apr-2013 | Journal: | Chemical Physics Letters | Abstract: | Antimony dicarbide was investigated employing coupled cluster and multiconfigurational methods. The relativistic effects were taken into account by using pseudopotentials for the Sb atom; additional corrections due to all-electron correlations and spin-orbit effects were also included. C 2Sb is found to be quasi-linear in the ground 2A″ [X 2Π] state with a very small barrier to linearity (0.07 kJ mol-1); T-shaped cyclic C2v (2B2) geometry was found just about 2.9 kJ mol-1 higher in energy. A molecular orbital analysis, spin-orbit constants, dissociation energies of C2Sb (X 2Π), and the low-lying excited valence-type electronic states are reported. © 2013 Elsevier B.V. All rights reserved. |
URI: | https://dspace.ffh.bg.ac.rs/handle/123456789/460 | ISSN: | 0009-2614 | DOI: | 10.1016/j.cplett.2013.02.047 |
Appears in Collections: | Journal Article |
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