反应N+NH—→N_2+H的态-态量子动力学研究（英文）  

State-to-state Quantum Dynamics of Reaction N+NH—→ N_2+H

作　　者：胡茜茜[1] 杨俊英[1] 谢代前[1] 

机构地区：[1]南京大学化学化工学院,理论与计算化学研究所,介观化学教育部重点实验室,南京210093

出　　处：《高等学校化学学报》2015年第11期2198-2203,共6页Chemical Journal of Chinese Universities

基　　金：supported by the National Natural Science Foundation of China(Nos.21273104,21133006);the National Basic Research Program of China(No.2013CB834601)~~

摘　　要：采用在MRCI／aug-CC-pVQZ水平上构建的N2H基态势能面，并运用Chebyshev实波包法研究了N＋NH→N2＋H反应的量子动力学，如反应几率、积分截面以及产物振转态分布等．在50～500K温度范围内，该反应的速率常数随着温度升高而递增，与基于其它势能面的理论结果吻合．然而，在室温条件下，所有理论计算的速率常数均显著大于实验值．Quantum dynamics of reactionN＋NH→N2＋H was investigated based on the recently constructed po- tential energy surface（PES） of N2H（ 12A＇） by Chebyshev real wavepaeket method. The reaction probabilities, inte- gral and diffe-rential cross sections, and ro-vibrational state distributions of the product were reported and compared with previous theoretical results. Besides, the calculated rate constants monotonically increase with the temperature from 50 K to 500 K, consistent with the available theoretical results obtained from other PESs. However, all the calculated values are significantly larger than the only experimental data at room temperature.

关 键 词：量子动力学 波包 反应截面 速率常数 

分 类 号：O641[理学—物理化学]