Effects of reagent's rotational and vibrational excitations on reaction O(3P) + H2(ν = 0, 3, j = 0, 3, 5, 7, 9, 12, 15) → OH + H

doi:10.1088/1674-1056/21/9/093103

中国物理B ›› 2012, Vol. 21 ›› Issue (9): 93103-093103.doi: 10.1088/1674-1056/21/9/093103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Effects of reagent's rotational and vibrational excitations on reaction O(³P) + H₂(ν = 0, 3, j = 0, 3, 5, 7, 9, 12, 15) → OH + H

许增慧, 宗福建, 韩博然, 董少华, 刘建强, 计峰

School of Physics, Shandong University, Jinan 250100, China

收稿日期:2012-01-08 修回日期:2012-03-20 出版日期:2012-08-01 发布日期:2012-08-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 50972082 and 51072101), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20090131120077), and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2011EMM019).

Effects of reagent's rotational and vibrational excitations on reaction O(³P) + H₂(ν = 0, 3, j = 0, 3, 5, 7, 9, 12, 15) → OH + H

Xu Zeng-Hui (许增慧), Zong Fu-Jian (宗福建), Han Bo-Ran (韩博然), Dong Shao-Hua (董少华), Liu Jian-Qiang (刘建强), Ji Feng (计峰)

School of Physics, Shandong University, Jinan 250100, China

Received:2012-01-08 Revised:2012-03-20 Online:2012-08-01 Published:2012-08-01
Contact: Zong Fu-Jian E-mail:fjzong@sdu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 50972082 and 51072101), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20090131120077), and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2011EMM019).

摘要/Abstract

摘要： To investigate the effect of reagent's rotational and vibrational excitations on the stereo-dynamics of reaction product, the title reaction is theoretically simulated using the quasi-classical trajectory (QCT) method on the ³A" and ³A′ potential energy surfaces (PESs). The reaction cross section is considered as the only scalar property in this work at four different collision energies. Furthermore the vector properties including two polarization-dependent differential cross sections (PDDCSs), the angular distributions of product' rotational momentum are discussed at one fixed collision energy. Effects of reagents' rotational excitation on the reaction do exist regularly.

关键词: chemical stereo-dynamics, quasi-classical trajectory calculation, vector correlation, rotational and vibrational excitations

Abstract: To investigate the effect of reagent's rotational and vibrational excitations on the stereo-dynamics of reaction product, the title reaction is theoretically simulated using the quasi-classical trajectory (QCT) method on the ³A" and ³A′ potential energy surfaces (PESs). The reaction cross section is considered as the only scalar property in this work at four different collision energies. Furthermore the vector properties including two polarization-dependent differential cross sections (PDDCSs), the angular distributions of product' rotational momentum are discussed at one fixed collision energy. Effects of reagents' rotational excitation on the reaction do exist regularly.

Key words: chemical stereo-dynamics, quasi-classical trajectory calculation, vector correlation, rotational and vibrational excitations

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

31.15.xv

34.20.-b (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions) 82.20.Kh (Potential energy surfaces for chemical reactions)

许增慧, 宗福建, 韩博然, 董少华, 刘建强, 计峰. Effects of reagent's rotational and vibrational excitations on reaction O(³P) + H₂(ν = 0, 3, j = 0, 3, 5, 7, 9, 12, 15) → OH + H[J]. 中国物理B, 2012, 21(9): 93103-093103.

Xu Zeng-Hui (许增慧), Zong Fu-Jian (宗福建), Han Bo-Ran (韩博然), Dong Shao-Hua (董少华), Liu Jian-Qiang (刘建强), Ji Feng (计峰). Effects of reagent's rotational and vibrational excitations on reaction O(³P) + H₂(ν = 0, 3, j = 0, 3, 5, 7, 9, 12, 15) → OH + H[J]. Chin. Phys. B, 2012, 21(9): 93103-093103.

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Effects of reagent's rotational and vibrational excitations on reaction O(³P) + H₂(ν = 0, 3, j = 0, 3, 5, 7, 9, 12, 15) → OH + H

Effects of reagent's rotational and vibrational excitations on reaction O(³P) + H₂(ν = 0, 3, j = 0, 3, 5, 7, 9, 12, 15) → OH + H

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