The most stable structure of SiC3 studied by multireference perturbation theory with general multiconfiguration self-consistent field reference functions

The second-order perturbation theory with general multiconfiguration self-consistent field reference functions (GMC-PT) and Dunning's augmented correlation-consistent polarized valence quadruple- zeta (aug-cc-pVQZ) basis set is used to investigate the most stable structure of the SiC3 molecule. The results showed that a closed-shell rhomboidal C(super 2v) isomer with a C-C transannular bond (2s) was most stable.