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Effect of vibrational quantum number on stereodynamics of reaction O+HCl→OH+Cl

Jin Kun Yin Shu-Hui Xu Xue-Song Zhang Wen-Qin

Effect of vibrational quantum number on stereodynamics of reaction O+HCl→OH+Cl

Jin Kun, Yin Shu-Hui, Xu Xue-Song, Zhang Wen-Qin
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  • The stereodynamical properties of O+HCl→OH+Cl reaction are studied by using the quasi-classical trajectory (QCT) method on Peterson ab initio potential energy surface. The vibrational level and the rotational level of the reactant molecule are taken as v=0—4 and j=0 respectively. The calculation results show that the vibrational quantum number has a considerable influence on the distribution of the k-j'vector correlation. The effects of vibrational quantum number on k-k' -j' three-vector correlation and on generalized polarization dependent differential cross section are minor. The effect of initial vibrational excited state of reactant molecule on the rotational alignment of product molecule is stronger than that on the P(r) distribution of product molecule.
    • Funds:
    [1]

    Molina M J, Rowland F S 1974 Nature 249 810

    [2]

    Davidson J A, Sadowski C M, Schiff H I, Streit G E, Howard C J, Jennings D A, Schmeltekopf A L 1976 J. Chem. Phys. 64 57

    [3]

    Basco N, Norrish R G W 1961 Proc. R. Soc. London, Ser. A 260 293

    [4]

    Addison M C, Donovan R J, Gillespie H M 1976 Chem. Phys. Lett. 44 602

    [5]

    Luntz A C 1980 J. Chem. Phys. 73 5393

    [6]

    Park P C, Wiesenfeld J R 1989 Chem. Phys. Lett. 163 230

    [7]

    Kruus E J, Niefe B I, Sloan J J 1988 J. Chem. Phys. 88 985

    [8]

    Balucani N, Beneventi L, Casavecchia P, Volpi G G 1991 Chem. Phys. Lett. 180 34

    [9]

    Schinke R 1984 J. Chem. Phys. 80 5510

    [10]

    Laganà A, Ochoa de Aspuru G, Garcia E 1995 J. Chem. Phys. 99 17139

    [11]

    Laganà A, Ochoa de Aspuru G, Garcia E 1998 J. Chem. Phys. 108 3886

    [12]

    Hernandez M L, Redondo C, Laganà A, Ochoa de Aspuru G, Rosi M, Sagamellotti A 1996 J. Chem. Phys. 105 2710

    [13]

    Skokov S, Peterson K A, Bowman J M 1998 J. Chem. Phys. 109 2662

    [14]

    Peterson K A, Skokov S, Bowman J M 1999 J. Chem. Phys. 111 2445

    [15]

    Christoffel K M, Kim Y, Skokov S, Bowman J M, Gray S K 1999 Chem. Phys. Lett. 315 275

    [16]

    Case D A, McClelland G M, Heschbach D R 1978 Mol. Phys. 35 541

    [17]

    Miranda M P, Clary D C 1997 J. Chem. Phys. 106 4509

    [18]

    Aoiz F J, Herrero V J, Saez-Rabanos S V 1992 Chem. Phys. 97 7423

    [19]

    Han K L, He G Z, Lou N Q 1993 Chin. Chem. Lett. 4 517

    [20]

    Loesch H 1997 J. Phys. Chem. A 101 7461

    [21]

    Brouard M, Gatenby S D, Joseph D M, Vallance C 2000 J. Chem. Phys. 113 3162

    [22]

    Shafer Ray N E, Orr Ewing A J, Zare R N 1995 J. Phys. Chem. 99 7591

    [23]

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

    [24]

    Wang M L, Han K L, He G Z 1998 J. Chem. Phys. 109 5446

    [25]

    Chen M D, Wang M L, Han K L, Ding S L 1999 Chem. Phys. Lett. 301 303

    [26]

    Luo W L, Ruan W, Zhang L, Zhu Z H, Fu Y B 2009 Chin. Phys. B 18 167

    [27]

    Xu Y, Zhao J, Yue D G, Liu H, Zheng X Y, Meng Q T 2009 Chin. Phys. B 18 5308

    [28]

    Aoiz F J, Brouard M, Enriquez P A 1996 J. Chem. Phys. 105 4964

    [29]

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

    [30]

    Kong H, Liu X G, Xu W W, Liang J J, Zhang Q G 2009 Acta Phys. Sin. 58 6926 (in Chinese) [孔 浩、刘新国、许文武、梁景娟、张庆刚 2009 物理学报 58 6926]

    [31]

    Zhang C H, Zhang W Q, Chen M D 2009 J. Theor. Compu. Chem. 8 403

    [32]

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

    [33]

    Aoiz F J, Brouard M, Herrero V J, Sáez Rábanos V, Stark K 1997 Chem. Phys. Lett. 264 487

    [34]

    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]

    [35]

    Peterson K A, Skokoy S, Bowman J M 1999 J. Chem. Phys. 111 7446

    [36]

    Skokov S, Peterson K A, Bowman J M 1999 Chem. Phys. Lett. 312 494

  • [1]

    Molina M J, Rowland F S 1974 Nature 249 810

    [2]

    Davidson J A, Sadowski C M, Schiff H I, Streit G E, Howard C J, Jennings D A, Schmeltekopf A L 1976 J. Chem. Phys. 64 57

    [3]

    Basco N, Norrish R G W 1961 Proc. R. Soc. London, Ser. A 260 293

    [4]

    Addison M C, Donovan R J, Gillespie H M 1976 Chem. Phys. Lett. 44 602

    [5]

    Luntz A C 1980 J. Chem. Phys. 73 5393

    [6]

    Park P C, Wiesenfeld J R 1989 Chem. Phys. Lett. 163 230

    [7]

    Kruus E J, Niefe B I, Sloan J J 1988 J. Chem. Phys. 88 985

    [8]

    Balucani N, Beneventi L, Casavecchia P, Volpi G G 1991 Chem. Phys. Lett. 180 34

    [9]

    Schinke R 1984 J. Chem. Phys. 80 5510

    [10]

    Laganà A, Ochoa de Aspuru G, Garcia E 1995 J. Chem. Phys. 99 17139

    [11]

    Laganà A, Ochoa de Aspuru G, Garcia E 1998 J. Chem. Phys. 108 3886

    [12]

    Hernandez M L, Redondo C, Laganà A, Ochoa de Aspuru G, Rosi M, Sagamellotti A 1996 J. Chem. Phys. 105 2710

    [13]

    Skokov S, Peterson K A, Bowman J M 1998 J. Chem. Phys. 109 2662

    [14]

    Peterson K A, Skokov S, Bowman J M 1999 J. Chem. Phys. 111 2445

    [15]

    Christoffel K M, Kim Y, Skokov S, Bowman J M, Gray S K 1999 Chem. Phys. Lett. 315 275

    [16]

    Case D A, McClelland G M, Heschbach D R 1978 Mol. Phys. 35 541

    [17]

    Miranda M P, Clary D C 1997 J. Chem. Phys. 106 4509

    [18]

    Aoiz F J, Herrero V J, Saez-Rabanos S V 1992 Chem. Phys. 97 7423

    [19]

    Han K L, He G Z, Lou N Q 1993 Chin. Chem. Lett. 4 517

    [20]

    Loesch H 1997 J. Phys. Chem. A 101 7461

    [21]

    Brouard M, Gatenby S D, Joseph D M, Vallance C 2000 J. Chem. Phys. 113 3162

    [22]

    Shafer Ray N E, Orr Ewing A J, Zare R N 1995 J. Phys. Chem. 99 7591

    [23]

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

    [24]

    Wang M L, Han K L, He G Z 1998 J. Chem. Phys. 109 5446

    [25]

    Chen M D, Wang M L, Han K L, Ding S L 1999 Chem. Phys. Lett. 301 303

    [26]

    Luo W L, Ruan W, Zhang L, Zhu Z H, Fu Y B 2009 Chin. Phys. B 18 167

    [27]

    Xu Y, Zhao J, Yue D G, Liu H, Zheng X Y, Meng Q T 2009 Chin. Phys. B 18 5308

    [28]

    Aoiz F J, Brouard M, Enriquez P A 1996 J. Chem. Phys. 105 4964

    [29]

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

    [30]

    Kong H, Liu X G, Xu W W, Liang J J, Zhang Q G 2009 Acta Phys. Sin. 58 6926 (in Chinese) [孔 浩、刘新国、许文武、梁景娟、张庆刚 2009 物理学报 58 6926]

    [31]

    Zhang C H, Zhang W Q, Chen M D 2009 J. Theor. Compu. Chem. 8 403

    [32]

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

    [33]

    Aoiz F J, Brouard M, Herrero V J, Sáez Rábanos V, Stark K 1997 Chem. Phys. Lett. 264 487

    [34]

    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]

    [35]

    Peterson K A, Skokoy S, Bowman J M 1999 J. Chem. Phys. 111 7446

    [36]

    Skokov S, Peterson K A, Bowman J M 1999 Chem. Phys. Lett. 312 494

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  • Received Date:  21 December 2009
  • Accepted Date:  19 January 2010
  • Published Online:  15 November 2010

Effect of vibrational quantum number on stereodynamics of reaction O+HCl→OH+Cl

  • 1. (1)Department of Physics,Dalian Martime University,Dalian 116026,China; (2)Department of Physics,Dalian Martime University,Dalian 116026,China;School of Physics and Optoelectronic,Dalian University of Technology,Dalian 116024, China; (3)School of Physics and Optoelectronic,Dalian University of Technology,Dalian 116024, China

Abstract: The stereodynamical properties of O+HCl→OH+Cl reaction are studied by using the quasi-classical trajectory (QCT) method on Peterson ab initio potential energy surface. The vibrational level and the rotational level of the reactant molecule are taken as v=0—4 and j=0 respectively. The calculation results show that the vibrational quantum number has a considerable influence on the distribution of the k-j'vector correlation. The effects of vibrational quantum number on k-k' -j' three-vector correlation and on generalized polarization dependent differential cross section are minor. The effect of initial vibrational excited state of reactant molecule on the rotational alignment of product molecule is stronger than that on the P(r) distribution of product molecule.

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