Ab initio Calculation and Kinetic Study
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Qing-Zhu Zhang; Shao-Kun Wang; Yue-Shu Gu
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Article
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2010
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John Wiley and Sons
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English
โ 383 KB
๐ 1 views
## Abstract The mechanism of the reaction of H with SiHCl~3~ has been investigated at high level of __ab initio__ molecular orbital theory. Theoretical analysis provides a conclusive evidence that the main process occurring in this reaction is the hydrogen abstraction from the SiโH bond, the abstra