Abstract
Potential energy surfaces for the ,
,
,
, 2Σ− and 2Δ states of the OCS+ molecular ion have been calculated by the multi-reference configuration interaction method with the correlation consistent cc-pVTZ basis set. The
and 2Δ surfaces are repulsive. Contour plots of the surfaces and loci of intersection are presented. Although the
and
surfaces are intersected by the 4Σ− surface, spin–orbit coupling is expected to be unimportant and dissociation via non-adiabatic transitions directly from these states to the 4Σ− surface is unlikely to be the primary mechanism.
Acknowledgement
The author is grateful to the Centre for Scientific Computing at the University of Warwick for the provision of computing facilities.