State-to-state quantum dynamics of the N(4S)+H2 (X1Σ+)→NH(X3∑-)+H(2S) reaction and its reaction mechanism analysis

doi:10.1088/1674-1056/24/8/083104

中国物理B ›› 2015, Vol. 24 ›› Issue (8): 83104-083104.doi: 10.1088/1674-1056/24/8/083104

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

State-to-state quantum dynamics of the N(⁴S)+H₂ (X¹Σ⁺)→NH(X³∑^-)+H(²S) reaction and its reaction mechanism analysis

张静^a, 高守宝^a, 吴慧^b, 孟庆田^a

a College of Physics and Electronics, Shandong Normal University, Jinan 250014, China;
b State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dlian 116023, China

收稿日期:2015-01-22 修回日期:2015-03-10 出版日期:2015-08-05 发布日期:2015-08-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11074151) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2014AM022).

State-to-state quantum dynamics of the N(⁴S)+H₂ (X¹Σ⁺)→NH(X³∑^-)+H(²S) reaction and its reaction mechanism analysis

Zhang Jing (张静)^a, Gao Shou-Bao (高守宝)^a, Wu Hui (吴慧)^b, Meng Qing-Tian (孟庆田)^a

a College of Physics and Electronics, Shandong Normal University, Jinan 250014, China;
b State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dlian 116023, China

Received:2015-01-22 Revised:2015-03-10 Online:2015-08-05 Published:2015-08-05
Contact: Meng Qing-Tian E-mail:qtmeng@sdnu.ed.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11074151) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2014AM022).

摘要/Abstract

摘要： Quantum state-to-state dynamics of the N(⁴S)+H₂ (X¹Σ⁺)→NH(X³∑^-)+H(²S) 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.

关键词: state-to-state quantum dynamics, time-dependent wave packet, differential cross section, N(⁴S)+H₂

Abstract: Quantum state-to-state dynamics of the N(⁴S)+H₂ (X¹Σ⁺)→NH(X³∑^-)+H(²S) 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.

Key words: state-to-state quantum dynamics, time-dependent wave packet, differential cross section, N(⁴S)+H₂

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

34.50.-s (Scattering of atoms and molecules) 03.67.Lx (Quantum computation architectures and implementations)

张静, 高守宝, 吴慧, 孟庆田. State-to-state quantum dynamics of the N(⁴S)+H₂ (X¹Σ⁺)→NH(X³∑^-)+H(²S) reaction and its reaction mechanism analysis[J]. 中国物理B, 2015, 24(8): 83104-083104.

Zhang Jing (张静), Gao Shou-Bao (高守宝), Wu Hui (吴慧), Meng Qing-Tian (孟庆田). State-to-state quantum dynamics of the N(⁴S)+H₂ (X¹Σ⁺)→NH(X³∑^-)+H(²S) reaction and its reaction mechanism analysis[J]. Chin. Phys. B, 2015, 24(8): 83104-083104.

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State-to-state quantum dynamics of the N(⁴S)+H₂ (X¹Σ⁺)→NH(X³∑^-)+H(²S) reaction and its reaction mechanism analysis

State-to-state quantum dynamics of the N(⁴S)+H₂ (X¹Σ⁺)→NH(X³∑^-)+H(²S) reaction and its reaction mechanism analysis

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