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同位素取代和碰撞能对N(4S)+H2反应立体动力学性质的影响

夏文泽 于永江 杨传路

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同位素取代和碰撞能对N(4S)+H2反应立体动力学性质的影响

夏文泽, 于永江, 杨传路

Influences of isotopic variant and collision energy on the stereodynamics of the N(4S)+H2 reactive system

Xia Wen-Ze, Yu Yong-Jiang, Yang Chuang-Lu
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  • 基于Poveda 等计算得到的DMBE势能面, 运用准经典轨线的方法研究了同位素取代和碰撞能对N(4S)+H2反应的立体动力学性质的影响. 计算并讨论了两矢量 k-j' 相关分布函数P(r), 三矢量 k-k'-j'相关分布函数P(r),空间分布函数P(r, r), 微分反应截面和积分反应截面. 研究了碰撞能从25 kcal/mol到80 kcal/mol变化对三个反应N+H2, N+D2和N+T2的影响. 结果表明: 分子间同位素和碰撞能均会对反应立体动力学性质产生一定的影响.
    The influences of isotopic variant and collision energy on the stereodynamics in the N(4S)+H2 reaction are investigated by using the quasi-classical trajectory method on the calculated DMBE potential energy surface. The angular distributions of P(r), P(r) and P(r, r), which reflect the vector correlation of k-j' and k-k'-j', differential cross sections,integral cross sections are calculated and discussed in detail. Moreover,the influences of collision energy variant in a collision energy range of 25-80~kcal/mol in the three reactions N+H2,N+D2 and N+T2 are also studied The results indicate that the stereodynamic properties of the reactions are influenced by intermolecular isotope and collision energies.
    • 基金项目: 国家自然科学基金(批准号:11174117)、山东省大型科学仪器设备升级改造技术研究专项(批准号: 2012SJGZ06) 和大学生科技创新项目(批准号: 10y039)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11174117), the Precision Instruments Upgrading Project Fund of Shandong Province (Grant No. 2012SJGZ06), and the Science Fund of Ludong University for College Students (Grand No. 10y039)
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    Takayanagi T, Kurosaki Y, Yokoyama K 2000 Chem. Phys. Lett. 321 106

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    Zhang S W, Truong T N 2000 J. Chem. Phys. 113 5

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    Pascual R Z, Schatz G C, Lendvay G, Troya D 2002 J. Phys. Chem. A 106 4125

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    Davidson D F, Hanson R K 1990 Int. J. Chem. Kinet. 22 843

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    Poveda L A, Varandas A J C 2005 Phys. Chem. Chem. Phys. 7 2867

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    Han B, Yang H, Zheng Y J, Varandas A J C 2010 Chem. Phys. Lett. 493 225

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    Han K L, He G Z, Lou N Q 1996 J. Chem. Phys. 105 8699

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    Chu T S 2010 J. Comput. Chem. 31 1385

    [14]

    Shaferray N E, Orrewing A J, Zare R N 1995 J. Phys. Chem. 99 7591

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    Brouard M, Lambert H M, Rayner S P, Simons J P 1996 Mol. Phys. 89 403

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    Wang M L, Han K L, He G Z 1998 J .Chem. Phys. 109 9

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    Chen M D, Han K L, Lou N Q 2003 J. Chem. Phys. 118 8

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    Chen M D, Han K L, Lou N Q 2002 J. Chem. Phys. 283 463

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    Zhang X, Han K L 2006 Int. J. Quant. Chem. 106 1815

    [20]

    Han K L, Zhang L, Xu D L, He G Z, Lou N Q 2001 J. Phys. Chem. A 105 2956

    [21]

    Zhang J P, Yang H P, Han K L, Deng W Q, He G Z, Lou N Q 1997 J. Phys. Chem. A 101 7486

    [22]

    Zhang L, Chen M D, Wang M L, Han K L 2000 J. Chem. Phys. 112 7

    [23]

    Ju L P, Han K L, Zhang J Z H 2009 J. Comput. Chem. 30 305

    [24]

    Zhang J, Chu T S, Dong S L, Yuan S P, Fu A P, Dan Y B 2011 Chin. Phys. Lett. 28 093403

    [25]

    Yu Y J, Xu Q, Xu X W 2011 Chin. Phys. B 20 123402

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    Yue X F 2012 Chin. Phys. B 21 073401

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    Zhao J, Xu Y, Meng Q T 2010 Chin. Phys. B 19 063401

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    Yue D G, Zheng X Y, Liu H, Meng Q T 2009 Chin. Phys. B 18 1479

  • [1]

    Koshi M, Yoshimura M, Fukuda K, Matsui H, Saito K, Watanabe M, Imamura A, Chen C G 1990 J. Chem. Phys. 93 8703

    [2]

    Takayanagi T, Kurosaki Y, Yokoyama K 2000 Chem. Phys. Lett. 321 106

    [3]

    Zhang S W, Truong T N 2000 J. Chem. Phys. 113 5

    [4]

    Pascual R Z, Schatz G C, Lendvay G, Troya D 2002 J. Phys. Chem. A 106 4125

    [5]

    Davidson D F, Hanson R K 1990 Int. J. Chem. Kinet. 22 843

    [6]

    Poveda L A, Varandas A J C 2005 Phys. Chem. Chem. Phys. 7 2867

    [7]

    Han B, Yang H, Zheng Y J, Varandas A J C 2010 Chem. Phys. Lett. 493 225

    [8]

    Adam L, Hack W, Zhu H, Qu Z W, Schinke R 2005 J. Chem. Phys. 122 114301

    [9]

    Wang M L, Han K L, He G Z 1998 J. Phys. Chem. A 102 10204

    [10]

    Zhang W Q, Cong S L, Zhang C H, Xu X S, Chen M D 2009 J. Phys. Chem. A 113 4192

    [11]

    Li R J, Han K L, Li F E, Lu R C, He G Z, Lou N Q 1994 Chem. Phys. Lett. 220 281

    [12]

    Han K L, He G Z, Lou N Q 1996 J. Chem. Phys. 105 8699

    [13]

    Chu T S 2010 J. Comput. Chem. 31 1385

    [14]

    Shaferray N E, Orrewing A J, Zare R N 1995 J. Phys. Chem. 99 7591

    [15]

    Brouard M, Lambert H M, Rayner S P, Simons J P 1996 Mol. Phys. 89 403

    [16]

    Wang M L, Han K L, He G Z 1998 J .Chem. Phys. 109 9

    [17]

    Chen M D, Han K L, Lou N Q 2003 J. Chem. Phys. 118 8

    [18]

    Chen M D, Han K L, Lou N Q 2002 J. Chem. Phys. 283 463

    [19]

    Zhang X, Han K L 2006 Int. J. Quant. Chem. 106 1815

    [20]

    Han K L, Zhang L, Xu D L, He G Z, Lou N Q 2001 J. Phys. Chem. A 105 2956

    [21]

    Zhang J P, Yang H P, Han K L, Deng W Q, He G Z, Lou N Q 1997 J. Phys. Chem. A 101 7486

    [22]

    Zhang L, Chen M D, Wang M L, Han K L 2000 J. Chem. Phys. 112 7

    [23]

    Ju L P, Han K L, Zhang J Z H 2009 J. Comput. Chem. 30 305

    [24]

    Zhang J, Chu T S, Dong S L, Yuan S P, Fu A P, Dan Y B 2011 Chin. Phys. Lett. 28 093403

    [25]

    Yu Y J, Xu Q, Xu X W 2011 Chin. Phys. B 20 123402

    [26]

    Yue X F 2012 Chin. Phys. B 21 073401

    [27]

    Zhao J, Xu Y, Meng Q T 2010 Chin. Phys. B 19 063401

    [28]

    Yue D G, Zheng X Y, Liu H, Meng Q T 2009 Chin. Phys. B 18 1479

计量
  • 文章访问数:  5348
  • PDF下载量:  444
  • 被引次数: 0
出版历程
  • 收稿日期:  2012-06-24
  • 修回日期:  2012-07-30
  • 刊出日期:  2012-11-05

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