Vector correlations study of the reaction N(2D)+ H2(X1Σg+)→NH(a1Δ)+ H(2S) with different collision energies and reagent vibration excitations

doi:10.1088/1674-1056/24/11/113402

中国物理B ›› 2015, Vol. 24 ›› Issue (11): 113402-113402.doi: 10.1088/1674-1056/24/11/113402

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Vector correlations study of the reaction N(²D)+ H₂(X¹Σ_g⁺)→NH(a¹Δ)+ H(²S) with different collision energies and reagent vibration excitations

李永庆^{a b}, 张永嘉^a, 赵金峰^{a b}, 赵美玉^c, 丁勇^a

a Department of Physics, Liaoning University, Shenyang 110036, China;
b State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;
c Institute of Theoretical Simulation Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China

收稿日期:2015-04-20 修回日期:2015-06-18 出版日期:2015-11-05 发布日期:2015-11-05
通讯作者: Li Yong-Qing, Zhao Mei-Yu, Ding Yong E-mail:yqli@lnu.edu.cn;myzhao@hit.edu.cn;yongding@lnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11474141 and11404080), the Special Fund Based Research New Technology of Methanol conversion and Coal Instead of Oil, the China Postdoctoral Science Foundation (Grant No. 2014M550158), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry of China (Grant No. 2014-1685), and the Program for Liaoning Excellent Talents in University, China (Grant Nos. LJQ2015040 and LJQ2014001).

Vector correlations study of the reaction N(²D)+ H₂(X¹Σ_g⁺)→NH(a¹Δ)+ H(²S) with different collision energies and reagent vibration excitations

Li Yong-Qing (李永庆)^{a b}, Zhang Yong-Jia (张永嘉)^a, Zhao Jin-Feng (赵金峰)^{a b}, Zhao Mei-Yu (赵美玉)^c, Ding Yong (丁勇)^a

a Department of Physics, Liaoning University, Shenyang 110036, China;
b State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;
c Institute of Theoretical Simulation Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China

Received:2015-04-20 Revised:2015-06-18 Online:2015-11-05 Published:2015-11-05
Contact: Li Yong-Qing, Zhao Mei-Yu, Ding Yong E-mail:yqli@lnu.edu.cn;myzhao@hit.edu.cn;yongding@lnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11474141 and11404080), the Special Fund Based Research New Technology of Methanol conversion and Coal Instead of Oil, the China Postdoctoral Science Foundation (Grant No. 2014M550158), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry of China (Grant No. 2014-1685), and the Program for Liaoning Excellent Talents in University, China (Grant Nos. LJQ2015040 and LJQ2014001).

摘要/Abstract

摘要： Vector correlations of the reaction N(²D)+ H₂(X¹Σ_g⁺)→NH(a¹Δ)+ H(²S)are studied based on a recent DMBESEC PES for the first excited state of NH₂ [J. Phys. Chem. A 114 9644 (2010)] by using a quasi-classical trajectory method. The effects of collision energy and the reagent initial vibrational excitation on cross section and product polarization are investigated for v = 0–5 and j = 0 states in a wide collision energy range (10–50 kcal/mol). The integral cross section could be increased by H₂ vibration excitation remarkably based on the DMBE-SEC PES. The different phenomena of differential cross sections with different collision energies and reagent vibration excitations are explained. Particularly, the NH molecules are scattered mainly in the backward hemisphere at low vibration quantum number and evolve from backward to forward direction with increasing vibration quantum number, which could be explained by the fact that the vibrational excitation enlarges the H–H distance in the entrance channel, thus enhancing the probability of collision between N atom and H atom. A further study on product polarization demonstrates that the collision energy and vibrational excitation of the reagent remarkably influence the distributions of P(θ_r), P(φ_r), and P(θ_r,φ_r).

关键词: vector correlations, vibrational excitation, differential cross section, stereodynamics, rotational polarization

Abstract: Vector correlations of the reaction N(²D)+ H₂(X¹Σ_g⁺)→NH(a¹Δ)+ H(²S)are studied based on a recent DMBESEC PES for the first excited state of NH₂ [J. Phys. Chem. A 114 9644 (2010)] by using a quasi-classical trajectory method. The effects of collision energy and the reagent initial vibrational excitation on cross section and product polarization are investigated for v = 0–5 and j = 0 states in a wide collision energy range (10–50 kcal/mol). The integral cross section could be increased by H₂ vibration excitation remarkably based on the DMBE-SEC PES. The different phenomena of differential cross sections with different collision energies and reagent vibration excitations are explained. Particularly, the NH molecules are scattered mainly in the backward hemisphere at low vibration quantum number and evolve from backward to forward direction with increasing vibration quantum number, which could be explained by the fact that the vibrational excitation enlarges the H–H distance in the entrance channel, thus enhancing the probability of collision between N atom and H atom. A further study on product polarization demonstrates that the collision energy and vibrational excitation of the reagent remarkably influence the distributions of P(θ_r), P(φ_r), and P(θ_r,φ_r).

Key words: vector correlations, vibrational excitation, differential cross section, stereodynamics, rotational polarization

中图分类号: (Chemical reactions)

34.50.Lf

34.50.-s (Scattering of atoms and molecules) 31.15.xv (Molecular dynamics and other numerical methods)

李永庆, 张永嘉, 赵金峰, 赵美玉, 丁勇. Vector correlations study of the reaction N(²D)+ H₂(X¹Σ_g⁺)→NH(a¹Δ)+ H(²S) with different collision energies and reagent vibration excitations[J]. 中国物理B, 2015, 24(11): 113402-113402.

Li Yong-Qing (李永庆), Zhang Yong-Jia (张永嘉), Zhao Jin-Feng (赵金峰), Zhao Mei-Yu (赵美玉), Ding Yong (丁勇). Vector correlations study of the reaction N(²D)+ H₂(X¹Σ_g⁺)→NH(a¹Δ)+ H(²S) with different collision energies and reagent vibration excitations[J]. Chin. Phys. B, 2015, 24(11): 113402-113402.

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Vector correlations study of the reaction N(²D)+ H₂(X¹Σ_g⁺)→NH(a¹Δ)+ H(²S) with different collision energies and reagent vibration excitations

Vector correlations study of the reaction N(²D)+ H₂(X¹Σ_g⁺)→NH(a¹Δ)+ H(²S) with different collision energies and reagent vibration excitations

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