Ab initio CI calculations on the molecular structure of Sn 2H 4 isomers

Abstract

An ab initio CI study on three Sn 2H 4 formulae isomers is reported. Geometry optimizations at RHF and two reference second-orderMøller-Plesset with respect to trans-bent structure by about 10 kcal mol −1. Stannilstannilene SnH 3SnH appears to be slightly stabilized with respect to trans-bent distannene. A vibrational analysis shows that planar distannene is not a true minimum on the potential hypersurface. Geometrical structure and correlation effects are discussed. Dissociation energy of distannene into two stannene molecules is calculated to be 28.37 kcal mol −1.