Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(3P) + H2→SH + H

doi:10.1088/1674-1056/23/6/068201

中国物理B ›› 2014, Vol. 23 ›› Issue (6): 68201-068201.doi: 10.1088/1674-1056/23/6/068201

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(³P) + H₂→SH + H

单广玲, 王美山, 杨传路, 李艳青

School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

收稿日期:2013-09-07 修回日期:2013-11-29 出版日期:2014-06-15 发布日期:2014-06-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11074103, 10974078, and 11174117) and the Discipline Construction Fund of Ludong University, China.

Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(³P) + H₂→SH + H

Shan Guang-Ling (单广玲), Wang Mei-Shan (王美山), Yang Chuan-Lu (杨传路), Li Yan-Qing (李艳青)

School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

Received:2013-09-07 Revised:2013-11-29 Online:2014-06-15 Published:2014-06-15
Contact: Wang Mei-Shan E-mail:mswang1971@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11074103, 10974078, and 11174117) and the Discipline Construction Fund of Ludong University, China.

摘要/Abstract

摘要： Quasiclassical trajectory (QCT) calculations are first carried out to study the stereodynamics of the S(³P) + H₂→SH + H reaction based on the ab initio 1³A" potential energy surface (PES) (Lü et al. 2012 J. Chem. Phys. 136 094308). The QCT-calculated reaction probabilities and cross sections for the S + H₂ (v = 0, j = 0) reaction are in good agreement with the previous quantum mechanics (QM) results. The vector properties including the alignment, orientation, and polarizationdependent differential cross sections (PDDCSs) of the product SH are presented at a collision energy of 1.8 eV. The effects of the vibrational and rotational excitations of reagent on the stereodynamics are also investigated and discussed in the present work. The calculated QCT results indicate that the vibrational and rotational excitations of reagent play an important role in determining the stereodynamic properties of the title reaction.

关键词: stereodynamics, QCT method, vector correlation, vibrational and rotational excitation

Abstract: Quasiclassical trajectory (QCT) calculations are first carried out to study the stereodynamics of the S(³P) + H₂→SH + H reaction based on the ab initio 1³A" potential energy surface (PES) (Lü et al. 2012 J. Chem. Phys. 136 094308). The QCT-calculated reaction probabilities and cross sections for the S + H₂ (v = 0, j = 0) reaction are in good agreement with the previous quantum mechanics (QM) results. The vector properties including the alignment, orientation, and polarizationdependent differential cross sections (PDDCSs) of the product SH are presented at a collision energy of 1.8 eV. The effects of the vibrational and rotational excitations of reagent on the stereodynamics are also investigated and discussed in the present work. The calculated QCT results indicate that the vibrational and rotational excitations of reagent play an important role in determining the stereodynamic properties of the title reaction.

Key words: stereodynamics, QCT method, vector correlation, vibrational and rotational excitation

中图分类号: (Atom and radical reactions; chain reactions; molecule-molecule reactions)

82.30.Cf

82.20.Fd (Collision theories; trajectory models) 82.20.Hf (Product distribution) 82.20.Kh (Potential energy surfaces for chemical reactions)

单广玲, 王美山, 杨传路, 李艳青. Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(³P) + H₂→SH + H [J]. 中国物理B, 2014, 23(6): 68201-068201.

Shan Guang-Ling (单广玲), Wang Mei-Shan (王美山), Yang Chuan-Lu (杨传路), Li Yan-Qing (李艳青). Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(³P) + H₂→SH + H [J]. Chin. Phys. B, 2014, 23(6): 68201-068201.

参考文献 31

[1]	Garton D J, Minton T K, Maiti B, Troya D and Schatz G C 2003 J. Chem. Phys. 118 1585
[2]	Maiti B and Schatz G C 2003 J. Chem. Phys. 119 12360
[3]	Chu T S, Zhang X and Han K L 2005 J. Chem. Phys. 122 214301
[4]	Han B R and Zheng Y J 2011 J. Comput. Chem. 32 3520
[5]	Martin R L 1983 Chem. Phys. 82 337
[6]	Maiti B, Schatz G C and Lendvay G 2004 J. Phys. Chem. A 108 8772
[7]	Klos J A, Dagdigian P J and Alexander M H 2007 J. Chem. Phys. 127 154321
[8]	Woiki D and Roth P 1994 J. Phys. Chem. 98 12958
[9]	Shiina H, Oya M, Yamashita K, Miyoshi A and Matsui H 1996 J. Phys. Chem. 100 2136
[10]	Chu T S, Han K L and Schatz G C 2007 J. Phys. Chem. A 111 8286
[11]	Lü S J, Zhang P Y, Han K L and He G Z 2012 J. Chem. Phys. 136 094308
[12]	Lü S J, Zhang P Y, Zhao M Y and He G Z 2012 Comput. Theor. Chem. 997 83
[13]	Han K L, He G Z and Lou N Q 1996 J. Chem. Phys. 105 8699
[14]	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
[15]	Knowles P J and Werner H J 1985 Chem. Phys. Lett. 115 259
[16]	Werner H J and Knowles P J 1985 J. Chem. Phys. 82 5053
[17]	Knowles P J and Werner H J 1988 Chem. Phys. Lett. 145 514
[18]	Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803
[19]	Knowles P J and Werner H J 1992 Theor. Chim. Acta 84 95
[20]	Werner H J, Knowles P J, Lindh R, Manby F R, Schütz M, Cleani P, Korona T, Rauhut G, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Hampel C, Hetzer G, Lloyd A W, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pitzer P, Schumann U, Stoll H, Stone A J, Tarroni R and Thorsteinsson T, MOLPRO, version 2006.1, a package of ab initio programs, 2006 see http: //www.molpro.net.
[21]	Kendall P A, Dunning T H and Harrison R J 1992 J. Chem. Phys. 96 6796
[22]	Li X H, Wang M S, Pino H, Yang C L and Ma L Z 2009 Phys. Chem. Chem. Phys. 11 10438
[23]	Han K L, Zhang L, Xu D L, He G Z and Lou N Q 2001 J. Phys. Chem. A 105 2956
[24]	Wang M L, Han K L and He G Z 1998 J. Phys. Chem. A 102 10204
[25]	Chen M D, Han K L and Lou N Q 2003 J. Chem. Phys. 118 4463
[26]	Ren T Q 1999 Chin. Phys. 8 434
[27]	Zhao J, Xu Y and Meng Q T 2010 Chin. Phys. B 19 063403
[28]	Aoiz F J, Brouard M and Enriquez P A 1996 J. Chem. Phys. 105 4964
[29]	Chen M D, Han K L and Lou N Q 2002 Chem. Phys. Lett. 357 483
[30]	Liu L S and Shi Y 2011 Chin. Phys. B 20 013404
[31]	Xu Z H, Zong F J, Han B R, Dong S H, Liu J Q and Ji F 2012 Chin. Phys. B 21 093103

Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(³P) + H₂→SH + H

Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(³P) + H₂→SH + H

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