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Chin. Phys. B, 2013, Vol. 22(8): 083403    DOI: 10.1088/1674-1056/22/8/083403
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(1D)+H2→OH+H reaction and its isotopic variants (HD, D2)

Yao Cui-Xia, Zhao Guang-Jiu
State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Abstract  The quasiclassical trajectory (QCT) method is used to study stereodynamic information about the reaction O (1D)+H2→OH+H on the DK (Dobbyn and Knowles) (11A') ab initio potential energy surface (PES). A wide scale of collision energy (Ec) from 0.05 eV to 0.5 eV is considered in the dynamic calculations. To reveal the rovibrational excitation effect, calculations at a collision energy of 0.52 eV are carried out for the v=0~5, j=0 and v=0, j=0~15 initial states. The two popularly used polarization-dependent differential cross sections (PDDCSs), σ00/dwt (0, 0) and dσ20/dwt(2, 0), and two angular distributions, P(θr) and P(φr) are calculated to obtain an insight into the alignment and the orientation of the product molecules. From the calculations, we can obtain that the alignment of the OH product is weaker at high collision energy and becomes stronger with the increase of initial vibrational level, and it is almost insensitive to the initially rotational excitation. Influences of the mass values of isotopes (HD, D2) on the stereodynamics are also shown and discussed. Comparisons between available theoretical results and experimental results are made and discussed.
Keywords:  chemical stereodynamics      quasiclassical trajectory      vibrational and rotational excitation      product alignment and orientation  
Received:  02 December 2012      Revised:  12 January 2013      Published:  27 June 2013
PACS:  34.70.+e (Charge transfer)  
  32.10.Bi (Atomic masses, mass spectra, abundances, and isotopes)  
  82.30.Fi (Ion-molecule, ion-ion, and charge-transfer reactions)  
  34.50.Lf (Chemical reactions)  
Corresponding Authors:  Zhao Guang-Jiu     E-mail:  gjzhao@dicp.ac.cn

Cite this article: 

Yao Cui-Xia, Zhao Guang-Jiu Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(1D)+H2→OH+H reaction and its isotopic variants (HD, D2) 2013 Chin. Phys. B 22 083403

[1] Anderson J G 1987 Ann. Rev. Phys. Chem. 38 489
[2] Alexander A J, Blunt D A, Brouard M, Simons J P, Aoiz F J, Banares L, Fujimura Y and Tsubouchi M 1997 Faraday Discuss. 108 375
[3] Ho T S, Hollebeek T, Rabitz H, Harding L B and Schatz G C 1996 J. Chem. Phys. 105 10472
[4] Davidson J A, Sadowski C M, Schiff H I, Streit G E, Howard C J, Jennings D A and Schmeltekopf A. L 1976 J. Chem. Phys. 64 57
[5] Hsu Y T, Wang J H and Liu K 1997 J. Chem. Phys. 107 2351
[6] Brownbill S J and Softley T P 2005 Mol. Phys. 103 2347
[7] Bell M T and Softley T P 2009 Mol. Phys. 107 99
[8] Liu X H, Lin J J, Harich S A, Schatz G C and Yang X. M 2000 Science 289 1536
[9] Hermine P, Hsu Y T and Liu K 2000 Phys. Chem. Chem. Phys. 2 581
[10] Liu X H, Lin J J, Harich S A and Yang X Y 2001 Phys. Rev. Lett. 86 408
[11] Chu T S and Han K L 2005 J. Phys. Chem. A 109 2050
[12] Zhang Y, Xie T X and Han K L 2003 J. Phys. Chem. A 107 10893
[13] Chu T S and Han K L 2008 Phys. Chem. Chem. Phys. 10 2431
[14] Hu J, Han K L and He G Z 2005 Phys. Rev. Lett. 95 123001
[15] Zhao G, Han K, Lei Y and Dou Y 2007 J. Chem. Phys. 127 094307
[16] Chu T S, Zhang X and Han K L 2005 J. Chem. Phys. 122 214301
[17] Wang W L, Rosa C and Brandao J 2006 Chem. Phys. Lett. 418 250
[18] Zhu D H, Zhang B, Shen Y F and Dai K 2011 Chin. Phys. Lett. 28 094301
[19] Chu T S, Zhang Y and Han K L 2006 Int. Rev. Phys. Chem. 25 201
[20] Li Y J, Sun W G, Zeng Y Y, Wang X L, Li H D, Feng H and Fan Q C 2011 Acta Phys. Sin. 60 043401 (in Chinese)
[21] Durand G and Chapuisat X 1985 Chem. Phys. 96 381
[22] Dobbyn A J and Knowles P J 1997 Mol. Phys. 91 1107
[23] Han K L, He G Z and Lou N Q 1991 Chem. Phys. Lett. 178 528
[24] Han K L, He G Z and Lou N Q 1996 J. Chem. Phys. 105 8699
[25] Wang M L, Han K L and He G Z 1998 J. Phys. Chem. A 102 10204
[26] Zong F J and Xu Z H 2011 Chin. Phys. B 20 063104
[27] Xu Y, Zhao J, Yue D G, Liu H, Zheng X Y and Meng Q T 2009 Chin. Phys. B 18 5308
[28] Xu Z H, Zong F J, Han B R, Dong S H, Liu J Q and Ji F 2012 Chin. Phys. B 21 093103
[29] Han K L, He G Z and Lou N Q 1993 Chin. Chem. Lett. 203 509
[30] Han K L, He G Z and Lou N Q 1992 Chin. J. Chem. Phys. 96 7865
[31] Sun G H, Yang X D, Zhu J and Wang C X 2002 Chin. Phys. 11 910
[32] Xie T X, Zhang Y, Zhao M Y and Han K L 2003 Phys. Chem. Chem. Phys. 5 2034
[33] Cheng J, Yue X F and Feng H R 2012 Chin. Phys. Lett. 29 043101
[34] Xu W W and Zhao G J 2012 Cent. Eur. J. Phys. 10 253
[35] Zhao G, Liu Y, Han K and Dou Y 2008 Chem. Phys. Lett. 453 29
[36] Shaferray N E, Orrewing A J and Zare R N 1995 J. Phys. Chem. 99 7591
[37] Kobayashi H, Takayanagi T and Tsunashima S 1997 Chem. Phys. Lett. 277 20
[38] Han K L and He G Z 2007 J. Photochem. Photobiol. C 8 55
[39] Chen T Y, Zhao N J, Zhang W P and Wang X Q 2011 Cent. Eur. J. Phys. 9 1221
[40] Chen M D, Han K L and Lou N Q 2002 Chem. Phys. Lett. 357 483
[41] Rio C M A and Brandao J 2007 Chem. Phys. Lett. 433 268
[42] Lee S H and Liu K 1998 Chem. Phys. Lett. 290 323
[43] Alexender A J, Aoiz F J, Brouard M and Simons J P 1996 Chem. Phys. Lett. 256 561
[44] Fitzcharles M S and Schatz G C 1986 J. Phys. Chem. 90 3634
[45] Zhao J, Xu Y and Meng Q T 2009 J. Phys. B 42 165006
[46] Zhao J 2011 Can. J. Chem. 89 650
[47] Wang M L, Han K L and He G Z 1998 J. Chem. Phys. 109 5446
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