## Abstract The reaction of acetonitrile with hydroxyl has been studied using the direct __ab initio__ dynamics methods. The geometries, vibrational frequencies of the stationary points, as well as the minimum energy paths were computed at the BHandHLYP and MP2 levels of theory with the 6‐311G(d, p
✦ LIBER ✦
Direct Dynamics Study on the Hydrogen Abstraction Reaction CH 2 O + HO 2 → CHO + H 2 O 2
✍ Scribed by Li, Qian Shu; Zhang, Xin; Zhang, Shao Wen
- Book ID
- 126417771
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 226 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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## Abstract The kinetics of the hydrogen abstraction from H~2~O~2~ by ^•^OH has been modeled with MP2/6‐31G\*//MP2/6‐31G\*, MP2‐SAC//MP2/6‐31G\*, MP2/6‐31+G\*\*//MP2/6‐31+G\*\*, MP2‐SAC// MP2/6‐31+G\*\*, MP4(SDTQ)/6‐311G\*\*//MP2/6‐31G\*, CCSD(T)/6‐31G\*//CCSD(T)/6‐31G\*, CCSD(T)/6‐31G\*\*//CCSD(T)