The geometries of the reactant, products, and transition state of the title reaction were optimized at the UHF and UMP2 levels with the double and triple zeta basis sets as well as polarization functions by using the energy-gradient method. The potential-energy barrier for this reaction is 3.73 kcal
✦ LIBER ✦
Ab initio study on the dynamical properties of the hydrogen abstraction reaction NH2+ OH → NH + H2O
✍ Scribed by Zhen-Feng Xu; De-Cai Fang; Xiao-Yuan Fu
- Book ID
- 105887409
- Publisher
- Springer
- Year
- 2000
- Tongue
- English
- Weight
- 123 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1432-2234
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