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Direct ab Initio Dynamics Calculation of the Reaction Rates of CH 3 OCl with OH

โœ Scribed by He, Hong-qing; Liu, Jing-yao; Li, Ze-sheng; Sun, Chia-chung


Book ID
127336382
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
221 KB
Volume
109
Category
Article
ISSN
1089-5639

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Ab initio direct dynamics studies on the
โœ Li Sheng; Ze-Sheng Li; Jing-Yao Liu; Jing-Fa Xiao; Chia-Chung Sun ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 240 KB ๐Ÿ‘ 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