Stereo-dynamics of the exchange reaction Ha+LiHb→LiHa+Hb and its isotopic variants

doi:10.1088/1674-1056/21/12/128201

Abstract Quasi-classical trajectory (QCT) method is used to calculate the stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants based on an accurate potential energy surface reported by Prudente et al. [Prudente F V, Marques J M C and Maniero A M 2009 Chem. Phys. Lett. 474 18]. The reactive probability of the title reaction is computed. The vector correlations and four polarization-dependent generalized differential cross sections (PDDCSs) at different collision energies are presented. The influences of the collision energy and the reagent rotation on the product polarization are studied in the present work. The results indicate that the product rotational angular momentum j' is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The product polarization distributions of the title reaction and its isotopic variants exhibit distinct differences which may arise from different mass combinations.

Keywords: quasi-classical trajectory reaction stereo-dynamics vector correlation reactive probability

Received: 20 March 2012
Revised: 30 May 2012
Accepted manuscript online:

PACS:	82.20.Bc	(State selected dynamics and product distribution)
	82.20.Kh	(Potential energy surfaces for chemical reactions)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11105022) and the Fundamental Research Funds for the Central Universities (Grant Nos. 2011QN142 and 2012QN066).

Corresponding Authors: Yin Shu-Hui
E-mail: yinsh@dlmu.edu.cn

Cite this article:

Zhai Hong-Sheng (翟红生), Yin Shu-Hui (尹淑慧) Stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants 2012 Chin. Phys. B 21 128201

[1]	Lepp S and Shull J M 1984 Astrophys. J. 280 465
[2]	Lepp S, Stancil P C and Dalgarno A 2002 J. Phys. B 35 57
[3]	Bodo E, Gianturco F A and Martinazzo R 2003 Phys. Rep. 384 85
[4]	Prodanovic T and Fields B D 2003 Astrophys. J. 597 48
[5]	Stancil P C, Lepp S and Dalgarno A 1996 Astrophys. J. 458 401
[6]	Yan Z C, Babb J F, Dalgarno A and Drake G W F 1996 Phys. Rev. A 54 2824
[7]	Hsu S K, Wang J J, Yu P, Wu C Y and Luh W T 2002 J. Phys. Chem. A 106 6279
[8]	Méawa M, Bégué D and Dargelos A 2003 J. Phys. Chem. A 107 9628
[9]	Acocella A, Jones G A and Zerbetto F 2006 J. Phys. Chem. A 110 5164
[10]	Bililign S, Hattaway B C, Robinson T L and Jeung G H 2001 J. Chem. Phys. 114 7052
[11]	Chen J J, Hung Y M, Liu D K, Fung H S and Lin K C 2001 J. Chem. Phys. 114 9395
[12]	Prudente F V, Marques J M C and Maniero A M 2009 Chem. Phys. Lett. 474 18
[13]	Wernli M, Caruso D, Bodo E and Gianturco F A 2009 J. Phys. Chem. A 113 1121
[14]	Martinazzo R, Tantardini G F, Bodo E and Gianturco F A 2003 J. Chem. Phys. 119 11241
[15]	Lee H S, Lee Y S and Jeung G H 1999 J. Phys. Chem. A 103 11080
[16]	Dunne L J, Murrell J N and Jemmer P 2001 Chem. Phys. Lett. 336 1
[17]	Clarke N J, Sironi M, Raimondi M, Kumar S, Gianturco F A, Buonomo E and Cooper D L 1998 Chem. Phys. 233 9
[18]	Kim K H, Lee Y S, Ishida T and Jeung G H 2003 J. Chem. Phys. 119 4689
[19]	Berriche H and Tlili C 2004 J. Mol. Struct. 678 11
[20]	Bovino S, Wernli M and Gianturco F A 2009 Astrophys. J. 699 383
[21]	Padmanaban R and Mahapatra S 2002 J. Chem. Phys. 117 6469
[22]	Padmanaban R and Mahapatra S 2004 J. Chem. Phys. 121 7681
[23]	Liu Y F, He X H, Shi D H and Sun J F 2011 Comput. Theor. Chem. 965 107
[24]	Defazio P, Petrongolo C, Gamallo P and Gonzáez M 2005 J. Chem. Phys. 122 214303
[25]	Shalabi A, Nour M and Halim W 2001 J. Mol. Struct. 541 203
[26]	Berriche H 2004 J. Mol. Struct. 682 89
[27]	Shafer-Ray N E, Orr-Ewing A J and Zare R N 1995 J. Phys. Chem. 99 7591
[28]	Han K L, He G Z and Lou N Q 1996 J. Chem. Phys. 105 8699
[29]	Wang M L, Han K L and He G Z 1998 J. Chem. Phys. 109 5446
[30]	Wang M L, Han K L and He G Z 1998 J. Phys. Chem. A 102 10204
[31]	Aoiz F J, Banares L and Herrero V J 1998 J. Chem. Soc., Faraday Trans. 94 2483
[32]	Bradley K S and Schatz G C 1997 J. Chem. Phys. 106 8464
[33]	Zhang L, Chen M D, Wang M L and Han K L 2000 J. Chem. Phys. 112 3710
[34]	Han K L, He G Z and Lou N Q 1993 Chin. Chem. Lett. 4 517
[35]	Ju L P, Han K L and Zhang J Z 2009 J. Comput. Chem. 30 305
[36]	Han K L, Zhang L, Xu D L, He G Z and Lou N Q 2001 J. Phys. Chem. A 105 2956
[37]	Lu Y C, Xiao J and Wang M S 2012 Chin. Phys. B 21 43101
[38]	Chen Y Y and Zhao M Y 2012 J. Theor. Comput. Chem. 11 87
[39]	Chen X Q, Wang M S, Yang C L and Wu J C 2012 Chin. Phys. B 21 023402
[40]	He X H, Liu Y F, Shi D H and Sun J F 2011 Chin. Phys. B 20 078201
[41]	Li H, Zheng B, Yin J Q and Meng Q T 2011 Chin. Phys. B 20 123401
[42]	Zhao J, Xu Y, Yue D G and Meng Q T 2009 Chem. Phys. Lett. 471 160
[43]	Xie T X, Li S J, Shi Y and Jin M X 2012 Chin. Phys. B 21 013401
[44]	Aoiz F J, Brouard M and Enriquez P A 1996 J. Chem. Phys. 105 4964

[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(X¹Σ_g⁺) + 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]	Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction 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). Chin. Phys. B, 2015, 24(4): 043402.
[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(X¹Σ_g⁺)→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(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). Chin. Phys. B, 2014, 23(4): 043401.
[13]	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.
[14]	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.
[15]	The reagent vibrational excitation effect on the stereodynamics of the reaction O(¹D)+HBr→OH+Br Zhang Ying-Ying (张莹莹), Shi Ying (石英), Xie Ting-Xian (解廷献), Jin Ming-Xing (金明星), Hu Zhan (胡湛). Chin. Phys. B, 2013, 22(8): 083402.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Stereo-dynamics of the exchange reaction Ha+LiHb→LiHa+Hb and its isotopic variants

Cite this article:

Online attention

Stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants