反应物分子初始振动激发对O+HCl→OH+Cl反应的立体动力学性质的影响

许雪松; 张文芹; 金坤; 尹淑慧

doi:10.7498/aps.59.7808

摘要

在Peterson的高精度从头计算势能面上,运用准经典轨线方法讨论了反应物分子初始振动激发对O+HCl→OH+Cl反应的立体动力学性质的影响.反映两矢量 k-j' 相关的P(θr)函数的分布说明产物的转动角动量 j' 在垂直于反应物相对速度矢量 k 的方向上的排列取向程度随着初始反应物振动量子数的增加而增加;反映三矢量 k-k' - j' 相关的极角分布函数P(r

关键词:

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.

Keywords:

polarization dependent differential cross sections /
vector correlation /
stereodynamics /
quasi-classical trajectory method

作者及机构信息

(1)大连海事大学物理系,大连 116026; (2)大连海事大学物理系,大连 116026;大连理工大学物理与光电工程学院,大连 116024; (3)大连理工大学物理与光电工程学院,大连 116024

基金项目: 辽宁省高校科研计划(批准号:2009A099),中央高校基本科研业务专项资金(批准号:2009JC09),辽宁省博士科研启动基金(批准号:20061047)资助的课题.

Authors and contacts

(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

参考文献

[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

施引文献

[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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