Structure and Energetics of the Silicon Carbide Clusters SiC3 and Si2C2
Date
2001-07-01
Authors
Rintelman, Jamie
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Abstract
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.
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The following article appeared in Journal of Chemical Physics 115 (2001): 1795, and may be found at doi:10.1063/1.1380714.
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Mon Jan 01 00:00:00 UTC 2001