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Ab Initio and Direct Dynamics Studies of the Reaction of Singlet Methylene with Acetylene and the Lifetime of the Cyclopropene Complex

✍ Scribed by Yu, Hua-Gen; Muckerman, James T.

Book ID
126051824
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
248 KB
Volume
109
Category
Article
ISSN
1089-5639

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Ab initio direct dynamics studies on the
Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl
✍ Li Sheng; Ze-Sheng Li; Jing-Yao Liu; Jing-Fa Xiao; Chia-Chung Sun πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 240 KB πŸ‘ 2 views

The multiple channel reaction H + CH(3)CH(2)Cl --> products has been studied by the ab initio direct dynamics method. The potential energy surface information is calculated at the MP2/6-311G(d,p) level of theory. The energies along the minimum energy path are further improved by single-point energy