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Ab-Initio and MD Studies on the Interaction of Carbon Nano-Materials with Alkali Ion and Atom

✍ Scribed by Iyama, Tetsuji; Kato, Kohichi; Kawabata, Hiroshi; Tachikawa, Hiroto; Azumi, Kazuhisa

Book ID
126664235
Publisher
Taylor and Francis Group
Year
2009
Tongue
English
Weight
545 KB
Volume
504
Category
Article
ISSN
1542-1406

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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