State-to-state Quantum Dynamics of Reaction N+NH→N2 +H

被引：0
|
作者：
Hu Xixi [1 ]
Yang Junying [1 ]
Xie Daiqian [1 ]
机构：
[1] Nanjing Univ, Sch Chem & Chem Engn, Minist Educ, Inst Theoret & Computat Chem,Key Lab Mesoscop Che, Nanjing 210093, Jiangsu, Peoples R China
来源：
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2015年 / 36卷 / 11期
基金：
中国国家自然科学基金;
关键词：
Quantum dynamics; Wavepacket propagation; Cross section; Rate constant; N PLUS NH; POTENTIAL-ENERGY SURFACE; ELECTRONIC MANIFOLD; MECHANISM; EXPANSION; HN2((2)A'); CHEMISTRY; AMMONIA; NNH;
D O I：
10.7503/cjcu20150596
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Quantum dynamics of reaction N+NH-->N-2+H was investigated based on the recently constructed potential energy surface(PES) of N2H(1(2)A') by Chebyshev real wavepacket method. The reaction probabilities, integral 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.
引用
收藏
页码：2198 / 2203
页数：6
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