In the present paper, the variational transition-state theory (VTST) method has been used to carry out the dynamical calculations for the D À + H 2 ? HD + H À reaction and the H À + D 2 ? HD + D À reaction, respectively. The investigation of the variation of the potential energy curves and the bond
Ab initio molecular dynamics studies of the OH + D2 → HOD + D reaction: Direct classical trajectory calculations by MP2
✍ Scribed by Xiaofeng Tian; Tao Gao; Na He; Zhihui Zhang
- Book ID
- 108089087
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 223 KB
- Volume
- 354
- Category
- Article
- ISSN
- 0301-0104
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