An ab initio study of antimony dicarbide (C<inf>2</inf>Sb)

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.