Please wait a minute...
Chin. Phys. B, 2015, Vol. 24(4): 043402    DOI: 10.1088/1674-1056/24/4/043402
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction

Xie Ting-Xian (解廷献)a, Zhang Ying-Ying (张莹莹)b, Shi Ying (石英)b, Li Ze-Rui (李泽瑞)b, Jin Ming-Xing (金明星)b
a Department of Physics, Dalian Jiaotong University, Dalian 116028, China;
b Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
Abstract  Quasi-classical trajectory (QCT) studies on the stereodynamics of H + BrO→O + HBr reaction have been performed on the X1A' state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phys. 113 4598] in a collision energy range from 0 kcal/mol to 6 kcal/mol. Two of the polarization-dependent generalized differential cross sections (PDDCSs), (2π/σ)(dσ00/dωt) (PDDCS00) and (2π/σ)(dσ20/dωt) (PDDCS20) are considered. The rotational polarizations of these products show sensitive behaviors to the calculated collision energy range. Furthermore, in order to gain more knowledge about vector correlations, the product angular distribution, Pr), and the dihedral angle, Pr), are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.
Keywords:  quasi-classical trajectory      stereodynamics      polarization-dependent generalized differential cross sections  
Received:  18 January 2014      Revised:  06 March 2014      Accepted manuscript online: 
PACS:  34.50.Lf (Chemical reactions)  
  82.20.Fd (Collision theories; trajectory models)  
  82.20.Kh (Potential energy surfaces for chemical reactions)  
Fund: Project supported by the Science Fund from Jilin University, China (Grant No. 419080106440), the Chinese National Fusion Project for ITER (Grant No. 2010GB104003), and the National Natural Science Foundation of China (Grant No. 10974069).
Corresponding Authors:  Shi Ying     E-mail:  shi_ying@jlu.edu.cn

Cite this article: 

Xie Ting-Xian (解廷献), Zhang Ying-Ying (张莹莹), Shi Ying (石英), Li Ze-Rui (李泽瑞), Jin Ming-Xing (金明星) Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction 2015 Chin. Phys. B 24 043402

[1] Ruscic B and Berkowitz J 1994 J. Chem. Phys. 101 7795
[2] Orlando J J and Burkholder J B 1995 J. Phys. Chem. 99 1143
[3] Lee J J 1995 J. Phys. Chem. 99 15074
[4] Spencer J E and Glass G P 1977 Int. J. Chem. Kinet. 9 97
[5] Palmieri P, Puzzarini C and Tarroni R 1996 Chem. Phys. Lett. 256 409
[6] Balucani N, Beneventi L, Casavecchia P, Volpi G G, Kruss E G and Sloan J J 1994 Can. J. Chem. 72 888
[7] Wine P H, Wells J R and Ravishankara A R 1986 J. Chem. Phys. 84 1349
[8] McRae G A and Cohen E A 1990 J. Mol. Spectrosc. 139 369
[9] Orphal J, Kou Q, Tchana F K, Pirali O and Flaud J M 2003 J. Mol. Spectrosc. 221 239
[10] Brouard M and Valance C 2001 Phys. Chem. Chem. Phys. 3 3602
[11] Peterson K A 2000 J. Chem. Phys. 113 4598
[12] Tang B Y, Tang Q K, Chen M D, Han K L and Zhang J Z H 2004 J. Chem. Phys. 120 8537
[13] Zuo G P, Tang B Y and Han K L 2005 Acta. Phys. Chim. Sin. 21 1022
[14] Zhang Y Y, Shi Y, Xie T X, Jin M X and Hu Z 2013 Chin. Phys. B 22 083402
[15] Martínez T, Hernández M L, Avari J M, Laganà A, Aoiz F J, Menéndez M and Verdasco E 2000 Phys. Chem. Chem. Phys. 2 589
[16] Zhao D, Zhang T Y and Chu T S 2010 Can. J. Chem. 88 893
[17] Chu T S, Zhang H, Yuan S P, Fu A P, Si H Z, Tian F H and Duan Y B 2009 J. Phys. Chem. A 113 3470
[18] Zhou S W, Wang Y H and Lu R F 2012 Chem. Phys. 402 113
[19] Han B R, Zong F J, Wang C L, Ma W Y and Zhou J H 2010 Chem. Phys. 374 94
[20] Chen M D, Tang B Y, Han K L and Lou N Q 2001 Chem. Phys. Lett. 337 349
[21] Chen M D, Han K L and Lou N Q 2002 Chem. Phys. 283 463
[22] Meng Q T, Zhao J, Xu Y and Yue D G 2009 Chem. Phys. 362 65
[23] Ju L P, Han K L and Zhang J Z H 2009 J. Comput. Chem. 30 305
[24] Ma J J, Chen M D, Cong S L and Han K L 2006 Chem. Phys. 327 529
[25] Aoiz F J, Herrero V J and Sáez R V 1992 J. Chem. Phys. 97 7423
[26] Zhao D, Chu T S and Hao C 2013 Chin. Phys. B 22 063401
[27] Wang M L, Han K L, Zhan J P, Wu V W K, He G Z and Lou N Q 1997 Chem. Phys. Lett. 278 307
[28] Chen M D, Han K L and Lou N Q 2002 Chem. Phys. 283 463
[29] Han K L, He G Z and Lou N Q 1992 Chin. J. Chem. Phys. 96 7865
[30] Han K L, He G Z and Lou N Q 1991 Chem. Phys. Lett. 178 528
[31] Xie T X, Zhang Y, Zhao M Y and Han K L 2003 Phys. Chem. Chem. Phys. 5 2034
[32] Yao C X and Zhao G J 2013 Chin. Phys. B 22 083403
[33] Li W L, Wang M S, Yang C L, Liu W W, Sun C and Ren T Q 2007 Chem. Phys. 337 93
[34] Aoiz F J, Brouard M and Enriquez P A 1996 J. Chem. Phys. 105 4964
[35] Wang M L, Han K L and He G Z 1998 J. Chem. Phys. 109 5446
[36] Wang L Z, Yang C L, Liang J J, Xiao J and Zhang Q G 2011 Chin. J. Chem. Phys. 24 686
[37] Han K L, Zhang L, Xu D L, He G Z and Lou N Q 2001 J. Phys. Chem. A 105 2956
[38] Liu Y F, Zhang W, Shi D H and Sun J F 2009 Chin. Phys. B 18 4264
[39] Meng Q T, Zhao J, Xu Y and Yue D G 2009 Chem. Phys. 362 65
[40] Han K L, He G Z and Lou N Q 1996 J. Chem. Phys. 105 8699
[41] Han K L, Zhang L, Xu D L, He G Z and Lou N Q 2001 J. Phys. Chem. A 105 2956
[42] Wang M L, Han K L and He G Z 1998 J. Phys. Chem. A 102 10204
[1] Effect of isotope on state-to-state dynamics for reactive collision reactions O(3P)+H2+→OH++H and O(3P)+H2+→OH+H+ in ground state 12A" and first excited 12A' potential energy surfaces
Juan Zhao(赵娟), Ting Xu(许婷), Lu-Lu Zhang(张路路), Li-Fei Wang(王立飞). Chin. Phys. B, 2020, 29(2): 023105.
[2] Quasi-classical trajectory study of H+LiH (v=0, 1, 2, j=0)→Li+H2 reaction on a new global potential energy surface
Yu-Liang Wang(王玉良), De-Zhi Su(宿德志), Cun-Hai Liu(刘存海), Hui Li(李慧). Chin. Phys. B, 2019, 28(8): 083402.
[3] Dynamics of the Au+H2 reaction by time-dependent wave packet and quasi-classical trajectory methods
Yong Zhang(张勇), Chengguo Jiang(姜成果). Chin. Phys. B, 2019, 28(12): 123101.
[4] Dynamics of the CH4+O(3P)→CH3(ν=0)+OH(ν'=0) reaction
Zhong-An Jiang(蒋仲安), Ya Peng(彭亚), Ju-Shi Chen(陈举师), Gui Lan(兰桂), Hao-Yu Lin(林浩宇). Chin. Phys. B, 2018, 27(6): 063401.
[5] Intrinsic product polarization and branch ratio in theS(1D, 3P)+HD reaction on three electronic states
Lin Li(李琳), Shunle Dong(董顺乐). Chin. Phys. B, 2016, 25(9): 093401.
[6] Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(2S)+NH(v=0, j=0, 2, 5, 10)→N(4S)+H2
Wei Wang(王伟), Yong-Jiang Yu(于永江), Gang Zhao(赵刚), Chuan-Lu Yang(杨传路). Chin. Phys. B, 2016, 25(8): 083402.
[7] Energy and rotation-dependent stereodynamics of H(2S) + NH(a1Δ)→H2(X1Σg+) + N(2D) reaction
Yong-Qing Li(李永庆), Yun-Fan Yang(杨云帆), Yang Yu(于洋), Yong-jia Zhang(张永嘉), Feng-Cai Ma(马凤才). Chin. Phys. B, 2016, 25(2): 023401.
[8] Stereodynamics of the reactions: F+H2/HD/HT→FH+H/D/T
Chi Xiao-Lin (迟晓琳), Zhao Jin-Feng (赵金峰), Zhang Yong-Jia (张永嘉), Ma Feng-Cai (马凤才), Li Yong-Qing (李永庆). Chin. Phys. B, 2015, 24(5): 053401.
[9] Theoretical prediction of energy dependence for D+BrO→DBr+O reaction: The rate constant and product rotational polarization
Zhang Ying-Ying (张莹莹), Xie Ting-Xian (解廷献), Li Ze-Rui (李泽瑞), Shi Ying (石英), Jin Ming-Xing (金明星). Chin. Phys. B, 2015, 24(3): 038201.
[10] Vector correlations study of the reaction N(2D)+ H2(X1Σg+)→NH(a1Δ)+ H(2S) with different collision energies and reagent vibration excitations
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). Chin. Phys. B, 2015, 24(11): 113402.
[11] 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). Chin. Phys. B, 2014, 23(6): 068201.
[12] 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+)
Wang Yun-Hui (王允辉), Xiao Chuan-Yun (肖传云), Deng Kai-Ming (邓开明), Lu Rui-Feng (陆瑞锋). Chin. Phys. B, 2014, 23(4): 043401.
[13] Stereodynamics study of the H’(2S)+NH(X3-→N(4S) +H2 reaction
Wei Qiang (魏强). Chin. Phys. B, 2014, 23(2): 023401.
[14] Theoretical study of stereodynamics for the N+H2/D2/T2 reactions
Li Yong-Qing (李永庆), Zhao Jin-Feng (赵金峰), Zhang Yong-Jia (张永嘉), Chi Xiao-Lin (迟晓琳), Ding Yong (丁勇), Ma Feng-Cai (马凤才). Chin. Phys. B, 2014, 23(12): 123401.
[15] Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction
Zhang Ying-Ying (张莹莹), Li Shu-Juan (李淑娟), Shi Ying (石英), Xie Ting-Xian (解廷献), Jin Ming-Xing (金明星). Chin. Phys. B, 2014, 23(12): 123402.
No Suggested Reading articles found!