Journal or Book Title
Journal of Chemical Physics
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∞v 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.
Copyright 2001 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Rintelman, Jamie Marie and Gordon, Mark S., "Structure and Energetics of the Silicon Carbide Clusters SiC3 and Si2C2" (2001). Chemistry Publications. 394.