Quantum Mechanics Rate Constant for the N+ND Reaction |
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Authors: | Ai-jie Zhang Guo-zhong He |
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Institution: | State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China |
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Abstract: | We present nonadiabatic quantum dynamical calculations on the two coupled potential en-ergy 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′D+N reaction for collision energies of 5 meV to 1.0 eV are determined, re-spectively. 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. |
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Keywords: | Nonadiabatic quantum dynamical calculation N+ND→N2+D reaction Rate constant |
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