State-to-state quantum dynamics of the N(4S) + H2(X1Σ+) → NH(X3Σ-) + H(2S) reaction and its reaction mechanism analysis

被引：8
|
作者：
Zhang Jing [1 ]
Gao Shou-Bao [1 ]
Wu Hui [2 ]
Meng Qing-Tian [1 ]
机构：
[1] Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China
[2] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
来源：
CHINESE PHYSICS B | 2015年 / 24卷 / 08期
基金：
中国国家自然科学基金;
关键词：
state-to-state quantum dynamics; time-dependent wave packet; differential cross section; N(S-4) + H-2; POTENTIAL-ENERGY SURFACE; WAVE-PACKET APPROACH; REACTIVE SCATTERING; RATES;
D O I：
10.1088/1674-1056/24/8/083104
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Quantum state-to-state dynamics of the N(S-4) + H-2(X-1 Sigma(+)) -> NH(X-3 Sigma(-)) + H(S-2) reaction is reported in an accurate novel potential energy surface constructed by Zhai et al. (2011 J. Chem. Phys. 135 104314). The time-dependent wave packet method, which is implemented on graphics processing units, is used to calculate the differential cross sections. The influences of the collision energy on the product state-resolved integral cross sections and total differential cross sections are calculated and discussed. It is found that the products NH are predominated by the backward scattering due to the small impact parameter collisions, with only minor components being forward and sideways scattered, and have an inverted rotational distribution and no inversion in vibrational distributions; both rebound and stripping mechanisms exist in the case of high collision energies.
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页数：7
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