Quasi-classical trajectory study of the stereodynamics of a Ne+H2+→NeH++H reaction

doi:10.1088/1674-1056/20/8/083401

中国物理B ›› 2011, Vol. 20 ›› Issue (8): 83401-083401.doi: 10.1088/1674-1056/20/8/083401

Quasi-classical trajectory study of the stereodynamics of a Ne+H₂⁺→NeH⁺+H reaction

葛美华, 郑雨军

School of Physics, Shandong University, Jinan 250100, China

收稿日期:2011-02-19 修回日期:2011-03-21 出版日期:2011-08-15 发布日期:2011-08-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 21073110) and the Independent Innovation Foundation of Shandong University of China (Grant No. 10000059614011).

Quasi-classical trajectory study of the stereodynamics of a Ne+H₂⁺→NeH⁺+H reaction

Ge Mei-Hua(葛美华)^† and Zheng Yu-Jun(郑雨军)

School of Physics, Shandong University, Jinan 250100, China

Received:2011-02-19 Revised:2011-03-21 Online:2011-08-15 Published:2011-08-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 21073110) and the Independent Innovation Foundation of Shandong University of China (Grant No. 10000059614011).

摘要/Abstract

摘要： We have carried out a quasi-classical trajectory calculation for the reaction of Ne + H₂⁺ (v=0, j=1) → NeH⁺ + H on the ground state (1²A') using the LZHH potential energy surface constructed by Lü et al. [Lü S J, Zhang P Y, Han K L and He G Z 2010 J. Chem. Phys. 132 014303]. Differential cross sections at many collision energies indicate that the reaction is dominated by forward-scattering. In addition, the NeH⁺ product shows rotationally hot and vibrationally cold distributions. Stereodynamical results indicate that the products are strongly polarized in the direction perpendicular to the scattering plane and that the products rotate mainly in planes parallel to the scattering plane.

关键词: quasi-classical trajectory, stereodynamics, product vibrational distribution, product rotational distribution

Abstract: We have carried out a quasi-classical trajectory calculation for the reaction of ${\rm Ne + H_2^+}$ ($\nu=0$, $j=1$) $\to \,{\rm NeH^+ + H}$ on the ground state (1$^2$A$'$) using the LZHH potential energy surface constructed by L$\ddot{\rm u}$ et al. [L$\ddot{\rm u}$ S J, Zhang P Y, Han K L and He G Z 2010 J. Chem. Phys. 132 014303]. Differential cross sections at many collision energies indicate that the reaction is dominated by forward-scattering. In addition, the NeH$^+$ product shows rotationally hot and vibrationally cold distributions. Stereodynamical results indicate that the products are strongly polarized in the direction perpendicular to the scattering plane and that the products rotate mainly in planes parallel to the scattering plane.

Key words: quasi-classical trajectory, stereodynamics, product vibrational distribution, product rotational distribution

中图分类号: (Chemical reactions)

34.50.Lf

82.20.Kh (Potential energy surfaces for chemical reactions) 82.20.Pm (Rate constants, reaction cross sections, and activation energies)

葛美华, 郑雨军. Quasi-classical trajectory study of the stereodynamics of a Ne+H₂⁺→NeH⁺+H reaction[J]. 中国物理B, 2011, 20(8): 83401-083401.

Ge Mei-Hua(葛美华) and Zheng Yu-Jun(郑雨军). Quasi-classical trajectory study of the stereodynamics of a Ne+H₂⁺→NeH⁺+H reaction[J]. Chin. Phys. B, 2011, 20(8): 83401-083401.

参考文献 36

[1]	Chu T S and Han K L 2008 Phys. Chem. Chem. Phys. 10 2431
[2]	Chu T S, Zhang Y and Han K L 2006 Int. Rev. Phys. Chem. 25 201
[3]	Dressler R A, Chiu Y, Levandier D J, Tang X N, Hou Y, Chang C, Houchins C, Xu H and Ng C Y 2006 J. Chem. Phys. 125 132306
[4]	Zhang T, Qian X M, Tang X N, Ng C Y, Chiu Y, Levandier D J, Miller J S and Dressler R A 2003 J. Chem. Phys. 119 10175, and references therein
[5]	Herman Z and Koyano I 1987 J. Chem. Soc. Faraday Trans. 83 127
[6]	Van Pijkeren D, Boltjes E, Eck J V and Niehaus A 1984 Chem. Phys. 91 293
[7]	Bilotta R M and Farrar J M 1981 J. Chem. Phys. 75 1776
[8]	Lü S J, Zhang P Y, Han K L and He G Z 2010 J. Chem. Phys. 132 014303
[9]	Mayneris J, Sierra J D and Gonz'alez M 2008 J. Chem. Phys. 128 194307
[10]	Huarte-Larra naga F, Giménez X, Lucas J M, Aguilar A and Launay J M 2000 J. Phys. Chem. A 104 10227
[11]	Huarte-Larra naga F, Giménez X, Lucas J M, Aguilar A and Launay J M 1999 Phys. Chem. Chem. Phys. 1 1125
[12]	Gilibert M, Giménez X, Huarte-Larra naga F, Gonz'alez M, Aguilar A, Last I and Baer M 1999 J. Chem. Phys. 110 6278
[13]	Gilibert M, Blasco R M, Gonz'alez M, Giménez X, Aguilar A, Last I and Baer M 1997 J. Phys. Chem. A 101 6821
[14]	Kress J D, Walker R B, Hayes E F and Pendergast P 1994 J. Chem. Phys. 100 2728
[15]	Pendergast P, Heck J M, Hayes E F and Jaquet R 1993 J. Chem. Phys. 98 4543, and references therein
[16]	Urban J, Klimo V, Staemmler V and Jaquet R 1991 Z. Phys. D: At. Mol. Clusters 21 329
[17]	Urban J, Jaquet R and Staemmler V 1990 Int. J. Quantum Chem. 38 339
[18]	Hayes E F, Siu A K Q, Chapman F M and Matcha R L 1976 J. Chem. Phys. 65 1901
[19]	Kuntz P J and Roach A C 1972 J. Chem. Soc. Faraday Trans. 68 259
[20]	Polanyi J C and Wong W H 1969 J. Chem. Phys. 51 1439
[21]	Zhang X and Han K L 2006 Int. Quantum Chem. 106 1815
[22]	Li R J, Han K L, Li F E, Lu R C, He G Z and Lou N Q 1994 Chem. Phys. Lett. 220 281
[23]	Han K L, He G Z and Lou N Q 1996 J. Chem. Phys. 105 8699, and references therein
[24]	Han K L, Zheng X G, Sun B F, He G Z and Zhang R Q 1991 Chem. Phys. Lett. 181 474
[25]	Liu S L and Shi Y 2011 Chin. Phys. B 20 013404
[26]	Han B R, Zong F J, Wang C L, Ma W Y and Zhou J H 2010 Chem. Phys. 374 94
[27]	Ge M H and Zheng Y J 2011 Theor. Chem. Acc. 129 173
[28]	Kong H, Liu X G, Xu W W, Liang J J and Zhang Q G 2009 Acta Phys. Sin. 58 6926 (in Chinese)
[29]	Xu Y, Zhao J, Yue D G, Zheng X Y and Meng Q T 2009 Chin. Phys. B 18 5308
[30]	Zhao J, Xu Y and Meng Q T 2010 Chin. Phys. B 19 063403
[31]	Hartree W S, Simons J P and Gonzalez-Urena A 1990 J. Chem. Soc. Faraday Trans. 86 17
[32]	Prisant M G, Rettner C T and Zare R N 1984 J. Chem. Phys. 81 2699
[33]	Chu T S 2010 J. Comput. Chem. 31 1385
[34]	Li B and Han K L 2009 J. Phys. Chem. A 113 10189
[35]	Ju L P, Han K L and Zhang J Z H 2009 J. Comput. Chem. 30 305
[36]	Varandas A J C 2000 Int. Rev. Phys. Chem. 19 199

Quasi-classical trajectory study of the stereodynamics of a Ne+H₂⁺→NeH⁺+H reaction

Quasi-classical trajectory study of the stereodynamics of a Ne+H₂⁺→NeH⁺+H reaction

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