Chin. Phys. Lett.  2011, Vol. 28 Issue (8): 083101    DOI: 10.1088/0256-307X/28/8/083101
ATOMIC AND MOLECULAR PHYSICS |
Quasi-Classical Trajectory Calculations of Reaction Stereodynamics of H+OH( v = 0, j = 0)H2+O(3 P )
ZHAO Li1, SUN Ping2, LIU Chao-Zhuo1*
1School of Science, China University of Petroleum (East China), Dongying 257061
2School of environmental science, Dalian Jiaotong University, Dalian 116028
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ZHAO Li, SUN Ping, LIU Chao-Zhuo 2011 Chin. Phys. Lett. 28 083101
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Abstract In order to study the vector properties, especially the correlation between the reagents and the products, of the title reaction, the quasi-classical trajectory calculations on the 3A' and 3A" potential energy surfaces (PESs) have been performed. The results indicate that the product rotational angular momentum j' is aligned and oriented perpendicular to the scattering plane on both PESs. The rotational polarization behaviors of the product H2 with different collision energies are shown for the two PESs. The alignment effect tends to become weaker with the increasing collision energy. The product H2 mainly tends to the backward scattering on the two PESs at low collision energy. However, there exists a switch from backward scattering to the sideways one on the 3A" PES with increasing collision energy. The differences are reasonably explained with the characteristics of the two PESs.
Keywords: 31.15.Ap      34.50.Lf      31.15.Xv     
Received: 31 May 2011      Published: 28 July 2011
PACS:  31.15.ap (Polarizabilities and other atomic and molecular properties)  
  34.50.Lf (Chemical reactions)  
  31.15.xv (Molecular dynamics and other numerical methods)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/28/8/083101       OR      https://cpl.iphy.ac.cn/Y2011/V28/I8/083101
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ZHAO Li
SUN Ping
LIU Chao-Zhuo
[1] Fano U and Macek J H 1973 Rev. Mod. Phys. 45 553
[2] Case D A and Herschbach D R 1975 Mol. Phys. 30 1537
[3] Li R J, Han K L, Li F E et al 1994 Chem. Phys. Lett. 220 281
[4] Noda C and Zare R N 1987 J. Chem. Phys. 86 3968
[5] Hartree W S, Simons J P and González-Urenǎ A 1990 J. Chem. Soc. Faraday Trans. 86 17
[6] Wang M L, Han K L and He G Z 1998 J. Phys. Chem. A 102 10204
[7] Han K L, He G Z and Lou N Q 1996 J. Chem. Phys. 105 8699
[8] Wang M L, Han K L and He G Z 1998 J. Chem. Phys. 109 5446
[9] Hochman-Kowal S and Persky A 1997 Chem. Phys. 222 29
[10] Chu T S, Zhang Y and Han K L 2006 Int. Rev. Phys. Chem. 25 201
[11] Chu T S, Zhang X and Han K L 2005 J. Chem. Phys. 122 214301
[12] Li B and Han K L 2009 J. Phys. Chem. A 113 10189
[13] Hack M D and Truhlar D G 2001 J. Chem. Phys. 114 9305
[14] Zhu C, Jasper A W and Truhlar D G 2004 J. Chem. Phys. 120 5543
[15] Wang W L, Rosa C and Brandǎo J 2006 Chem. Phys. Lett. 418 250
[16] Jorfi M, Honvault P, Halvick P et al 2008 Chem. Phys. Lett. 462 53
[17] Xu Z H and Zong F J 2010 J. Mol. Struct.: Theochem. 960 22
[18] Chen M D, Han K L and Lou N Q 2002 Chem. Phys. Lett. 357 483
[19] Rogers S, Wang D, Kuppermann A et al 2000 J. Phys. Chem. A 104 2308
[20] Chu T S and Han K L 2008 Phys. Chem. Chem. Phys. 10 2431
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