Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(2S)+CH(X2Π; v=0, j=1)→C(1D)+H2(X1Σg+)

doi:10.1088/1674-1056/23/4/043401

中国物理B ›› 2014, Vol. 23 ›› Issue (4): 43401-043401.doi: 10.1088/1674-1056/23/4/043401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(²S)+CH(X²Π; v=0, j=1)→C(¹D)+H₂(X¹Σ_g⁺)

王允辉, 肖传云, 邓开明, 陆瑞锋

Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China

收稿日期:2013-07-11 修回日期:2013-08-26 出版日期:2014-04-15 发布日期:2014-04-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11004107) and the Scientific Research InnovationProjects of Jiangsu Province for University Graduate Students, China (Grant No. CXZZ13₀201).

Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(²S)+CH(X²Π; v=0, j=1)→C(¹D)+H₂(X¹Σ_g⁺)

Wang Yun-Hui (王允辉), Xiao Chuan-Yun (肖传云), Deng Kai-Ming (邓开明), Lu Rui-Feng (陆瑞锋)

Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China

Received:2013-07-11 Revised:2013-08-26 Online:2014-04-15 Published:2014-04-15
Contact: Lu Rui-Feng E-mail:rflu@njust.edu.cn
About author:34.50.Lf; 34.50.-s; 31.15.xv; 31.15.ap
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11004107) and the Scientific Research InnovationProjects of Jiangsu Province for University Graduate Students, China (Grant No. CXZZ13₀201).

摘要/Abstract

摘要： The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory (QCT) method on the 1¹A' potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P(θ_r), P(ø_r), P(θ_r, ø_r), and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D.

关键词: quasi-classical trajectory, stereodynamics, isotope effects, product polarization

Abstract: The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory (QCT) method on the 1¹A' potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P(θ_r), P(ø_r), P(θ_r, ø_r), and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D.

Key words: quasi-classical trajectory, stereodynamics, isotope effects, product 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) 31.15.ap (Polarizabilities and other atomic and molecular properties)

王允辉, 肖传云, 邓开明, 陆瑞锋. Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(²S)+CH(X²Π; v=0, j=1)→C(¹D)+H₂(X¹Σ_g⁺)[J]. 中国物理B, 2014, 23(4): 43401-043401.

Wang Yun-Hui (王允辉), Xiao Chuan-Yun (肖传云), Deng Kai-Ming (邓开明), Lu Rui-Feng (陆瑞锋). Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(²S)+CH(X²Π; v=0, j=1)→C(¹D)+H₂(X¹Σ_g⁺)[J]. Chin. Phys. B, 2014, 23(4): 43401-043401.

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Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(²S)+CH(X²Π; v=0, j=1)→C(¹D)+H₂(X¹Σ_g⁺)

Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(²S)+CH(X²Π; v=0, j=1)→C(¹D)+H₂(X¹Σ_g⁺)

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