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Ab initio study on the reaction 2NH2→NH+NH3

✍ Scribed by Zhen-Feng Xu; De-Cai Fang; Xiao-Yuan Fu

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
207 KB
Volume
70
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 kcalrmol at the UMP-SAC4 level of Ž .

UU theory. The intrinsic reaction coordinate IRC was performed at the UMP2r6-311G level. The changes of the geometry and the bound vibrational modes along the IRC were analyzed. To obtain a more reliable potential-energy curve for the study of the reaction Ž . dynamics, the UMP2 energy profile was refined along the IRC with the UQCISD T and UMP-SAC4 levels of theory. The theoretical rate constants calculated by the conventional and the variational transition-state theories at the UMP-SAC4 level agree approximately with the experimental values in the high-temperature range from 2000 to 3000 K and are not affected by the variation and quantum effects.

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