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Direct dynamic study on the hydrogen abstraction reaction of H2CO with NCO

โœ Scribed by Hao Sun; Xu-Ri Huang; Xiu-Mei Pan; Rong-Shun Wang; Chia-Chung Sun


Book ID
111700923
Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
191 KB
Volume
41
Category
Article
ISSN
0538-8066

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Direct dynamic study on the hydrogen abs
โœ Qian-Shu Li; Chao Yang Wang ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 115 KB ๐Ÿ‘ 2 views

## Abstract The reaction of acetonitrile with hydroxyl has been studied using the direct __ab initio__ dynamics methods. The geometries, vibrational frequencies of the stationary points, as well as the minimum energy paths were computed at the BHandHLYP and MP2 levels of theory with the 6โ€311G(d, p