同位素效应对H+NH→N+H2反应的立体动力学性质的影响

王茗馨; 王美山; 杨传路; 刘佳; 马晓光; 王立志

doi:10.7498/aps.64.043402

摘要

基于翟红生和韩克利给出的势能面[Zhai H S, Han K L 2011 J. Chem. Phys. 135 104314], 运用准经典轨线方法对H+NH及其同位素取代反应的立体动力学性质进行了理论研究. 分别计算并讨论了碰撞能Ec=8和16 kcal/mol时反应的极化微分反应截面、两矢量k-j'相关分布函数P(θr)、三矢量 k- k'- j'相关分布函数P(φr)、空间分布函数P(θr, φr). 结果表明, 对于上述的两个碰撞能, 由于同位素取代反应中质量因子的不同, 同位素效应对H+NH反应的立体动力学性质的影响很明显.

关键词:

Abstract

The stereodynamics of the H+NH reaction and its isotopic variants are investigated by the quasi-classical trajectory method at the collision energies of 8 kcal/mol and 16 kcal/mol based on the ground state potential energy surface of NH2 reported by Zhai and Han [Zhai H S, Han K L 2011 J. Chem. Phys. 135 104314]. Vector correlations of k- j' and k- k'- j', such as angular distributions of P(θr), P(φr), P(θr, φr) and the distributions of the polarization-dependent differential cross-sections are discussed in detail. The results indicate that for the two collision energies, the isotopic effect on sterodynamic property of H+NH reaction is apparent which could be attributed to the difference in mass factor in isotopy-susbstituting reaction.

Keywords:

作者及机构信息

1.
鲁东大学物理与光电工程学院, 烟台 264025

基金项目: 国家自然科学基金(批准号: 11474142, 11074103)资助的课题.

Authors and contacts

1.
School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11474142, 11074103).

参考文献

[1]	Koshi M, Yoshimura M, Fukuda K, Matsui H, Saito K, Watanabe M, Imamura A, Chen C X 1990 J. Chem. Phys. 93 8703
[2]	Davidson D F, Hanson R K 1990 Int. J. Chem. Kinet. 22 843
[3]	Pascual R Z, Schatz G C, Lendvay G, Troya D 2002 J. Phys. Chem. A 106 4125
[4]	Adam L, Hack W, Zhu H, Qu Z W, Schinke R 2005 J. Chem. Phys. 122 114301
[5]	Poveda L A, Varandas A J C 2005 Phys. Chem. Chem. Phys. 7 2867
[6]	Han B R, Yang H, Zheng Y J, Varandas A J C 2010 Chem. Phys. Lett. 493 225
[7]	Zhai H S, Han K L 2011 J. Chem. Phys. 135 104314
[8]	He D, Wang M S, Yang C L, Jiang Z J 2013 Chin. Phys. B 22 068201
[9]	Wei Q 2014 Chin. Phys. B 23 023401
[10]	Li Z, Xie C J, Jiang B, Xie D Q, Liu L, Sun Z G, Zhang D H, Guo H 2011 J. Chem. Phys. 134 134303
[11]	Zhang W Q, Cong S L, Zhang C H, Xu X S, Chen M D 2009 J. Phys. Chem. A 113 4192
[12]	Han K L, Zheng X G, Sun B F, He G Z, Zhang R Q 1991 Chem. Phys. Lett. 181 474
[13]	Han K L, Zhang L, Xu D L, He G Z, Lou N Q 2001 J. Phys. Chem. A 105 2956
[14]	Duan L H, Zhang W Q, Xu X S, Cong S L, Chen M D 2009 Mol. Phys. 107 2579
[15]	Xiao J, Yang C L, Wang M S 2012 Chin. Phys. B 21 043101
[16]	Brouard M, Burak I, Hughes D W, Kalogerakis K S, Simons J P, Stavros V 2000 J. Chem. Phys. 113 3173
[17]	Li X H, Wang M S, Pino I, Yang C L, Ma L Z 2009 Phys. Chem. Chem. Phys. 11 10438
[18]	Zhang J, Chu T S, Dong S L, Yuan S P, Fu A P, Duan Y B 2011 Chin. Phys. Lett. 28 093403
[19]	Jiang Z J, Wang M S, Yang C L, He D 2013 Chem. Phys. 415 8
[20]	Wang M L, Han K L, He G Z, Lou N Q 1998 Chem. Phys. Lett. 284 200
[21]	Gustafsson M, Skodje R T 2007 Chem. Phys. Lett. 434 20
[22]	Yang T G, Yuan J C, Cheng D H, Chen M D 2013 Commun. Comput. Chem. 1 15
[23]	Zhao J, Xu Y, Yue D G, Meng Q T 2009 Chem. Phys. Lett. 471 160
[24]	Chen M D, Han K L, Lou N Q 2003 J. Chem. Phys. 118 4463
[25]	Aoiz F J, Brouard M, Enriquez P A 1996 J. Chem. Phys. 105 4964
[26]	Wang M L, Han K L, He G Z 1998 J. Chem. Phys. 109 5446
[27]	Aoiz F J, Herrero V J, Sáez R V 1992 J. Chem. Phys. 97 7423
[28]	Zhang W Q, Li Y Z, Xu X S, Chen M D 2010 Chem. Phys. 367 115
[29]	Zhao J, Xu Y, Meng Q T 2010 Chin. Phys. B 19 063403
[30]	Zhang C H, Zhang W Q, Chen M D 2009 J. Theor. Comput. Chem. 8 403
[31]	Yue X F, Cheng J, Li H, Zhang Y Q, Wu E L 2010 Chin. Phys. B 19 043401
[32]	Li R J, Han K L, Li F E, Lu R C, He G Z, Lou N Q 1994 Chem. Phys. Lett. 220 281
[33]	Xia W Z, Yu Y J, Yang C L 2012 Acta Phys. Sin. 61 223401 (in Chinese) [夏文泽, 于永江, 杨传路 2012 物理学报 61 223401]
[34]	Wang M L, Han K L, He G Z 1998 J. Phys. Chem. A 102 10204
[35]	Xu Y, Zhao J, Wang J, Liu F, Meng Q T 2010 Acta Phys. Sin. 59 3885 (in Chinese) [许燕, 赵娟, 王军, 刘芳, 孟庆田 2010 物理学报 59 3885]
[36]	Li W L, Wang M S, Yang C L, Liu W W, Sun C, Ren T Q 2007 Chem. Phys. 337 93
[37]	Chen M D, Han K L, Lou N Q 2002 Chem. Phys. Lett. 357 483

施引文献

[1]	Koshi M, Yoshimura M, Fukuda K, Matsui H, Saito K, Watanabe M, Imamura A, Chen C X 1990 J. Chem. Phys. 93 8703
[2]	Davidson D F, Hanson R K 1990 Int. J. Chem. Kinet. 22 843
[3]	Pascual R Z, Schatz G C, Lendvay G, Troya D 2002 J. Phys. Chem. A 106 4125
[4]	Adam L, Hack W, Zhu H, Qu Z W, Schinke R 2005 J. Chem. Phys. 122 114301
[5]	Poveda L A, Varandas A J C 2005 Phys. Chem. Chem. Phys. 7 2867
[6]	Han B R, Yang H, Zheng Y J, Varandas A J C 2010 Chem. Phys. Lett. 493 225
[7]	Zhai H S, Han K L 2011 J. Chem. Phys. 135 104314
[8]	He D, Wang M S, Yang C L, Jiang Z J 2013 Chin. Phys. B 22 068201
[9]	Wei Q 2014 Chin. Phys. B 23 023401
[10]	Li Z, Xie C J, Jiang B, Xie D Q, Liu L, Sun Z G, Zhang D H, Guo H 2011 J. Chem. Phys. 134 134303
[11]	Zhang W Q, Cong S L, Zhang C H, Xu X S, Chen M D 2009 J. Phys. Chem. A 113 4192
[12]	Han K L, Zheng X G, Sun B F, He G Z, Zhang R Q 1991 Chem. Phys. Lett. 181 474
[13]	Han K L, Zhang L, Xu D L, He G Z, Lou N Q 2001 J. Phys. Chem. A 105 2956
[14]	Duan L H, Zhang W Q, Xu X S, Cong S L, Chen M D 2009 Mol. Phys. 107 2579
[15]	Xiao J, Yang C L, Wang M S 2012 Chin. Phys. B 21 043101
[16]	Brouard M, Burak I, Hughes D W, Kalogerakis K S, Simons J P, Stavros V 2000 J. Chem. Phys. 113 3173
[17]	Li X H, Wang M S, Pino I, Yang C L, Ma L Z 2009 Phys. Chem. Chem. Phys. 11 10438
[18]	Zhang J, Chu T S, Dong S L, Yuan S P, Fu A P, Duan Y B 2011 Chin. Phys. Lett. 28 093403
[19]	Jiang Z J, Wang M S, Yang C L, He D 2013 Chem. Phys. 415 8
[20]	Wang M L, Han K L, He G Z, Lou N Q 1998 Chem. Phys. Lett. 284 200
[21]	Gustafsson M, Skodje R T 2007 Chem. Phys. Lett. 434 20
[22]	Yang T G, Yuan J C, Cheng D H, Chen M D 2013 Commun. Comput. Chem. 1 15
[23]	Zhao J, Xu Y, Yue D G, Meng Q T 2009 Chem. Phys. Lett. 471 160
[24]	Chen M D, Han K L, Lou N Q 2003 J. Chem. Phys. 118 4463
[25]	Aoiz F J, Brouard M, Enriquez P A 1996 J. Chem. Phys. 105 4964
[26]	Wang M L, Han K L, He G Z 1998 J. Chem. Phys. 109 5446
[27]	Aoiz F J, Herrero V J, Sáez R V 1992 J. Chem. Phys. 97 7423
[28]	Zhang W Q, Li Y Z, Xu X S, Chen M D 2010 Chem. Phys. 367 115
[29]	Zhao J, Xu Y, Meng Q T 2010 Chin. Phys. B 19 063403
[30]	Zhang C H, Zhang W Q, Chen M D 2009 J. Theor. Comput. Chem. 8 403
[31]	Yue X F, Cheng J, Li H, Zhang Y Q, Wu E L 2010 Chin. Phys. B 19 043401
[32]	Li R J, Han K L, Li F E, Lu R C, He G Z, Lou N Q 1994 Chem. Phys. Lett. 220 281
[33]	Xia W Z, Yu Y J, Yang C L 2012 Acta Phys. Sin. 61 223401 (in Chinese) [夏文泽, 于永江, 杨传路 2012 物理学报 61 223401]
[34]	Wang M L, Han K L, He G Z 1998 J. Phys. Chem. A 102 10204
[35]	Xu Y, Zhao J, Wang J, Liu F, Meng Q T 2010 Acta Phys. Sin. 59 3885 (in Chinese) [许燕, 赵娟, 王军, 刘芳, 孟庆田 2010 物理学报 59 3885]
[36]	Li W L, Wang M S, Yang C L, Liu W W, Sun C, Ren T Q 2007 Chem. Phys. 337 93
[37]	Chen M D, Han K L, Lou N Q 2002 Chem. Phys. Lett. 357 483

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