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Ab initiostudy on the mechanism of reaction HNCO+NH2

✍ Scribed by Yongqiang Ji; Wenlin Feng; Zhenfeng Xu; Ming Lei


Book ID
105639916
Publisher
SP Science China Press
Year
2002
Tongue
English
Weight
107 KB
Volume
45
Category
Article
ISSN
1674-7291

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πŸ“œ SIMILAR VOLUMES


Ab initio study on the reaction 2NH2β†’NH+
✍ Zhen-Feng Xu; De-Cai Fang; Xiao-Yuan Fu πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 207 KB πŸ‘ 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