Theoretical study on the structures, isomerization and stability of SiC4isomers
โ Scribed by Hao Sun; Hongwei Gong; Huiling Liu; Fang Wang; Xiumei Pan; Zhongmin Su; Chiachung Sun; Rongshun Wang; Xuri Huang
- Publisher
- Springer
- Year
- 2009
- Tongue
- English
- Weight
- 509 KB
- Volume
- 126
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
The various isomers including stable structures, carbenes, and diradicals on the C,H, surface have been investigated. The two carbenes propenylidene and cyclopropylidene have been found to have singlet ground states. Vinylmethylene is predicted to have a triplet ground state with a planar diradical
The structure of Hh(n = 3,5,7,9,11) is determined from ab initio MO cakukxtions. The result for Hi(n = 5, 7,9) obtained by energy optimization in the 4-31G and 4-31G f p basis sets is reasonably eup!ained in terms of a charge-transfer interaction from Hz to Hi\_2 site. The orientation of Hz toward t