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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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Ab initio study on the reaction 2NH2→NH+
✍ Zhen-Feng Xu; De-Cai Fang; Xiao-Yuan Fu 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 207 KB 👁 2 views

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

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The reaction Y + + NH, + Y'NH + H, was theoretically investigated by ab initio MO methods. Two possible pathways (1-1 H, loss and 1-2 H, loss) on the singlet potential energy surface and reaction mechanism were examined and discussed. The singlet and triplet PESs of this reaction system were compare