Chemical Physics Letters, Vol.565, 28-34, 2013
An ab initio study of antimony dicarbide (C2Sb)
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. C2Sb is found to be quasilinear in the ground (2)A '' [X-2 Pi] state with a very small barrier to linearity (0.07 kJ mol(-1)); T-shaped cyclic C-2v(B-2(2)) 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-2 Pi), and the low-lying excited valence-type electronic states are reported. (C) 2013 Elsevier B.V. All rights reserved.