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Ab Initio Direct Dynamics Trajectory Study of the Cl - + CH 3 Cl S N 2 Reaction at High Reagent Translational Energy

✍ Scribed by Li, Guosheng; Hase, William L.


Book ID
126118099
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
63 KB
Volume
121
Category
Article
ISSN
0002-7863

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Ab initio direct dynamics studies on the
✍ 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