Theoretical study of stereodynamics for the O(3P) + H2 → OH + H reaction

doi:10.1088/1674-1056/20/1/013404

Abstract This paper employs the quasi-classical trajectory calculations to study the influence of collision energy on the title reaction on the potential energy surface of the ground ³A' triplet state developed by Rogers et al. (J. Phys. Chem. A 2000 104 2308). It calculates the product angular distribution of

P (θ_{r})

,

P (ϕ_{r})

and

P (θ_{r}, ϕ_{r})

which reflects vector correlation. The distribution

P (θ_{r})

shows that product rotational angular momentum vectors j

^{'}

of the products are strongly aligned along the relative velocity direction k. The distribution of

P (ϕ_{r})

implies a preference for left-handed product rotation in planes parallel to the scattering plane. Four different polarisation-dependent cross-sections are also presented in the centre-of-mass frame. Results indicate that {OH} is sensitively affected by collision energies of H

_{2}

.

Keywords: quasi-classical trajectory polarisation-dependent generalised differential cross-sections stereodynamics

Received: 01 June 2010
Revised: 28 July 2010
Accepted manuscript online:

PACS:	34.50.Lf	(Chemical reactions)
	82.20.Kh	(Potential energy surfaces for chemical reactions)

Fund: Project supported by Jilin University, China (Grant No. 419080106440).

Cite this article:

Liu Shi-Li(刘世莉) and Shi Ying(石英) Theoretical study of stereodynamics for the O(³P) + H₂ → OH + H reaction 2011 Chin. Phys. B 20 013404

[1]	Glassman 1987 Combustion (New York: Academic) p56
[2]	Balakrishnan N 2004 Geophys. Res. Lett. 31 L04106
[3]	Reynard L M and Donaldson D J 2001 Geophys. Res. Lett. 28 2157
[4]	Marcus R A 2004 J. Chem. Phys. 121 8201
[5]	Graff M M and Dalgarno A 1987 Astrophys. J. 317 432
[6]	Presser N and Gordon R J 1985 J. Chem. Phys. 82 1291
[7]	Garton D J, Minton T K, Maiti B, Troya D and Schatz G C 2003 J. Chem. Phys 118 1585
[8]	Robie D C, Arepalli S, Presser N, Kitsopoulos T and Gordon R J 1987 Chem. Phys. Lett. 134 579
[9]	Robie D C, Arepalli S, Presser N, Kitsopoulos T and Gordon R J 1990 J. Chem. Phys. 92 7382
[10]	Marshall P and Fontijn A 1987 J. Chem. Phys. 87 6988
[11]	Han J D, Chen X R and Weiner Brad R 2000 Chem. Phys. Lett. 332 243
[12]	Yang H X, Shin K S and Gardiner W 1993 Chem. Phys. Lett. 207 69
[13]	Dixon-Lewis G and Williams D J 1977 Compr. Chem. Kinet. 17 1
[14]	Rogers S, Wang D S, Kuppermann A and Walch S 2000 J. Phys. Chem. A 104 2308
[15]	Maiti B and Schatz G C 2003 J. Chem. Phys. 119 12360
[16]	Clary D C and Connor J N L 1980 Mol. Phys. 41 689
[17]	Chu T S, Zhang X and Han K L 2005 J. Chem. Phys. 122 214301
[18]	Chu T S, Zhang Y and Han K L 2006 Int. Rev. Phys. Chem. 25 201
[19]	Balakrishnan N 2003 J. Chem. Phys. 119 195
[20]	Sultanov R A and Balakrishnan N 2004 J. Chem. Phys. 121 11038
[21]	Braunstein M, Adler-Golden S, Maiti B and Schatz G C 2004 J. Chem. Phys. 120 4316
[22]	Pettey L R and Wyatt R E 2008 J. Phys. Chem. A 112 13335
[23]	Wei Q, Li X and Li T 2010 Chem. Phys. 368 58
[24]	Truhlar D G and Muckerman J T In: Bernstein R B (eds.) 1979 A Guide for the Experimentalist (New York: Plenum Press) p505
[25]	Murrell J N, Caner S, Farantos S C, Huxley P and Varandas A J C 1984 Molecular Potential Energy Functions (New York: Wiley) p29
[26]	Han K L, He G Z and Lou N Q 1996 J. Chem. Phys. 105 8699
[27]	Prisant M G, Rettner C T and Zare R N 1981 J. Chem. Phys. 75 2222
[28]	Liu Y F, Meng H Y and Han K L 2005 Chem. Phys. 309 223
[29]	Shafer-Ray N E, Orr-Ewing A J and Zare R N 1995 J. Phys. Chem. 99 7591
[30]	Chen M D, Han K L and Lou N Q 2003 J. Chem. Phys. 118 4463
[31]	Liu Y F, Gao Y L, Shi D H and Sun J F 2009 Chem. Phys. 364 46
[32]	Xu W W, Liu X G and Zhang Q G 2008 Mol. Phys. 106 1787
[33]	Li W L, Wang M S, Yang C L, Liu W W, Sun C and Ren T Q 2007 Chem. Phys. 337 93
[34]	Brouard M, Lambert H M, Rayner S P and Simons J P 1996 Mol. Phys. 89 403
[35]	Zhang W Q, Cong S L, Zhang C H, Xu X S and Chen M D 2009 J. Phys. Chem. A 113 4192
[36]	Wei Q, Li X and Li T 2009 Chin. J. Chem. Phys. 22 523
[37]	Xu W W, Liu X G, Luan S X, Sun S S and Zhang Q G 2009 Chin. Phys. B 18 339
[38]	Zhang W Q, Li Y Z, Xu X S and Chen M D 2010 Chem. Phys. 367 115
[39]	Chen M D, Han K L and Lou N Q 2002 Chem. Phys. Lett. 357 483
[40]	Kong H, Liu X G, Xu W W and Zhang Q G 2009 Chin. Phys. Lett. 26 053102
[41]	Duan L H, Zhang W Q, Xu X S, Cong S L and Chen M D 2009 Mol. Phys. 107 2579
[42]	Zhao J, Xu Y, Zhao X and Meng Q T 2010 Sci. China Chem. 53 927
[43]	Zhao J, Xu Y and Meng Q T 2009 Can. J. Phys. 87 1247
[44]	Zhao J, Xu Y and Meng Q T 2009 J. Phys. B: At. Mol. Opt. Phys. 42 165006
[45]	Zhang C H, Zhang W Q and Chen M D 2009 JTCC 8 403 endfootnotesize

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Theoretical study of stereodynamics for the O(3P) + H2 → OH + H reaction

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Theoretical study of stereodynamics for the O(³P) + H₂ → OH + H reaction