Journal of Chemical Physics, Vol.115, No.4, 1795-1803, 2001
Structure and energetics of the silicon carbide clusters SiC3 and Si2C2
A comprehensive ab initio study of the four atom silicon carbide clusters SiC3 and Si2C2 using multiconfigurational self-consistent-field wave functions is presented. In contrast to previous studies the global minimum isomer for SiC3 is predicted to be a C-infinityv linear triplet with a terminal silicon atom. For Si2C2 the global minimum is a rhombic structure, in accordance with previous studies, while the linear triplet Si-C-C-Si is just 1.0 kcal mol(-1) higher in energy.