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Ab Initio Study of the H + HONO Reaction: Direct Abstraction versus Indirect Exchange Processes

โœ Scribed by Hsu, C.-C.; Lin, M. C.; Mebel, A. M.; Melius, C. F.


Book ID
121370714
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
220 KB
Volume
101
Category
Article
ISSN
1089-5639

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Ab initio Calculation and Kinetic Study
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## 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 Siโ€H bond, the abstra