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
β¦ LIBER β¦
Direct MP2 molecular dynamics studies of H atom reaction with CD4 and CH4
β Scribed by Peng Lu; Xiao-Yu Kuang; Hui-Fang Li; Huai-Qian Wang
- Book ID
- 104577148
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 448 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0020-7608
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