Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
7-2001
Journal or Book Title
Journal of Chemical Physics
Volume
115
Issue
4
First Page
1795
Last Page
1803
DOI
10.1063/1.1380714
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.
Rights
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.
Copyright Owner
American Institute of Physics
Copyright Date
2001
Language
en
File Format
application/pdf
Recommended Citation
Rintelman, Jamie Marie and Gordon, Mark S., "Structure and Energetics of the Silicon Carbide Clusters SiC3 and Si2C2" (2001). Chemistry Publications. 394.
https://lib.dr.iastate.edu/chem_pubs/394
Comments
The following article appeared in Journal of Chemical Physics 115 (2001): 1795, and may be found at doi:10.1063/1.1380714.