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张爱杰

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供职机构:中国科学院大连化学物理研究所更多>>
发文基金:国家重点基础研究发展计划更多>>
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Quantum Mechanics Rate Constant for the N-I-ND Reaction
2011年
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.
张爱杰何国钟
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