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Quantum Mechanics Rate Constant for the N+ND Reaction
Ai-jie Zhang,Guo-zhong He*
Author NameAffiliationE-mail
Ai-jie Zhang State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Guo-zhong He* State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China gzhe@dicp.ac.cn 
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.
Key words:  Nonadiabatic quantum dynamical calculation, N+ND→N2+D reaction, Rate constant
FundProject:
N+ND反应的量子力学速率常数
张爱杰,何国钟*
摘要:
在两个耦合的势能面12A′和22A′上对N+ND反应进行了非绝热量子动力学研究. 计算了N+ND→N2+D反应和N′+ND→N′D+N反应在5 meV~1.0 eV碰撞能的反应几率和积分截面. 结果发现N+ND→N2+D反应是N+ND反应的主要反应通道.另外,计算了N+ND→N2+D 反应的速率常数.
关键词:  非绝热量子动力学,N+ND→N2+D,速率常数
DOI:10.1088/1674-0068/24/05/547-550
分类号: