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Quantum Mechanics Rate Constant for the N-I-ND Reaction
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作者 张爱杰 何国钟 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第5期547-550,I0003,共5页
We present nonadiabatic quantum dynamical calculations on the two coupled potential energy surfaces (12A' and 22A') [J. Theor. Comput. Chem. 8, 849 (2009)] for the reaction. Initial state-resolved reaction proba... We present nonadiabatic quantum dynamical calculations on the two coupled potential energy surfaces (12A' and 22A') [J. Theor. Comput. Chem. 8, 849 (2009)] for the reaction. Initial state-resolved reaction probabilities and cross sections for the N+ND→N2+D reaction and N'+ND→N+N'D reaction for collision energies of 5 meV to 1.0 eV are determined, respectively. It is found that the N+ND→N2+D reaction is dominated in the N+ND reaction. In addition, we obtained the rate constants for the N+ND→N2+D reaction which demand further experimental investigations. 展开更多
关键词 nonadiabatic quantum dynamical calculation nnd→n2d reaction Rateconstant
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