Ab initio direct dynamics studies on the
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Li Sheng; Ze-Sheng Li; Jing-Yao Liu; Jing-Fa Xiao; Chia-Chung Sun
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Article
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2003
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John Wiley and Sons
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English
โ 240 KB
๐ 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