Dynamics for the reaction O+DCl→OD+Cl

Xu Xue-Song; Yang Kun; Sun Jia-Shi; Yin Shu-Hui

doi:10.7498/aps.63.103401

Abstract

With the quasi-classical trajectory method the stereodynamics of the O+DCl→OD+Cl reaction on the ground potential energy surface is investigated. The characteristic of calculated integral cross-section is consistent with that of the non-energy barrier reaction path on the potential energy surface, which implies that the title reaction is a typical exothermic reaction. The obtained differential reaction cross-section shows that the products tend to both forward and backward scattering, and the forward scattering is stronger than the backward one. So we can infer that the reaction follows the indirect reaction mechanism that has been verified by the randomly abstractive reaction trajectories. The distribution curves of P(θr) and 2(J'· K)> reflect that the degree of rotational alignment of the product OD first increases and then decreases with collision energy increasing. The product rotational angular momentum vector J' is aligned along the y-axis direction but is oriented along the positive direction of y-axis at higher collision energy. With the increase of the collision energy the rotation mechanism of the product molecules transits from the “in-plane” mechanism to the “out-of-plane” mechanism.

Keywords:

Authors and contacts

1.
Department of Physics, Dalian Maritime University, Dalian 116026, China
Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11304028) and the Fundamental Scientific Research Foundation for the Central Universities of China (Grant No. 3132014228).

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[46]	Duan L H, Zhang W Q, Xu X S, Cong S L, Chen M D 2009 Mol. Phys. 107 2579

Cited By

[1]	Bernstein R B, Herschbach D R, Levine R D 1987 J. Phys. Chem. 91 5365
[2]	Xu G L, Liu P, Liu Y L, Zhang L, Liu Y F 2013 Acta Phys. Sin. 62 223402 (in Chinese)[徐国亮, 刘培, 刘彦磊, 张琳, 刘玉芳 2013 62 223402]
[3]	Li R J, Han K L, Li F E, Lu R C, He G Z, Lou N Q 1994 Chem. Phys. Lett. 220 281
[4]	Hsu D S Y, Herschbach D R 1973 Faraday Discuss. Chem. Soc. 55 116
[5]	Tyndall G W, de Vries M S, Cobb C L, Martin R M 1992 Chem. Phys. Lett. 195 279
[6]	Li R J, Li F E, Han K L, Lu R C, He G Z, Lou N Q 1993 Proceedings of the International Conference on Lasers and Applications Houston, USA, December 7-10, 1992 p456
[7]	Xia W Z, Yu Y J, Yang C L 2012 Acta Phys. Sin. 61 223401 (in Chinese)[夏文泽, 于永江, 杨传路 2012 61 223401]
[8]	Kramer K H, Bernstein R B 1965 J. Chem. Phys. 42 767
[9]	Loesch H J, Remscheid A 1990 J. Chem. Phys. 93 4779
[10]	Chen M D, Han K L, Lou N Q 2003 J. Chem. Phys. 118 4463
[11]	Wang M L, Han K L, He G Z 1998 J. Chem. Phys. 109 5446
[12]	Wang M L, Han K L, He G Z 1998 J. Phys. Chem. A 102 10204
[13]	Shafer-Ray N E, Orr-Ewing A J, Zare R N 1995 J. Phys. Chem. 99 7591
[14]	Aoiz F J, Herrero V J, Sáez Rábanos V 1992 J. Chem. Phys. 97 7423
[15]	Li H, Zheng B, Yin J Q, Meng Q T 2011 Chin. Phys. B 20 123401
[16]	Han K L, He G Z, Lou N Q 1996 J. Chem. Phys. 105 8699
[17]	Balucani N, Beneventi L, Casavecchia P, Volpi G G 1991 Chem. Phys. Lett. 180 34
[18]	Balucani N, Beneventi L, Casavecchia P, Stranges D, Volpi G G 1991 J. Chem. Phys. 94 8611
[19]	Zhang R, van der Zande W J, Bronikowski M J, Zare R N 1991 J. Chem. Phys. 94 2704
[20]	Mahmud K, Kim J S, Fontijn A 1990 J. Phys. Chem. 94 2994
[21]	Rakestraw D J, McKendrick K G, Zare R N 1987 J. Chem. Phys. 87 7341
[22]	Park C R, Wiesenfeld J R 1989 Chem. Phys. Lett. 163 230
[23]	Kruus E J, Niefe B I, Sloan J J 1988 J. Chem. Phys. 88 985
[24]	Schinke R 1984 J. Chem. Phys. 80 5510
[25]	Hernandez M L, Redondo C, Laganà A, Ochoa de Aspuru G, Rosi M, Sagamellotti A 1996 J. Chem. Phys. 105 2710
[26]	Ge M H, Zheng Y J 2012 Chem. Phys. 392 185
[27]	Wei Q, Li T, Zhou B, Wu V W K 2009 J. Mol. Struct.: Theochem. 913 162
[28]	Zhu T, Hu G D, Zhang Q G 2010 J. Mol. Struct.: Theochem. 948 36
[29]	Ge M H, Zheng Y J 2011 Theor. Chem. Acc. 129 173
[30]	Ge M H, Zheng Y J 2012 J. At. Mol. Phys. 29 211 (in Chinese) [葛美华, 郑雨军 2012 原子与分子 29 211]
[31]	Wei Q, Wu V W K, Zhou B 2009 J. Theor. Comput. Chem. 8 1177
[32]	Liu H R, Liu X G, Zhu T, Sun H Z, Zhang Q G 2010 J. Theor. Comput. Chem. 9 1033
[33]	Peterson K A, Skokov S, Bowman J M 1999 J. Chem. Phys. 111 7446
[34]	Skokov S, Peterson K A, Bowman J M 1999 Chem. Phys. Lett. 312 494
[35]	Bittererova M, Bowman J M, Peterson K A 2000 J. Chem. Phys. 113 6186
[36]	Last I, Baer M 1984 J. Chem. Phys. 80 3246
[37]	Sayos R, Hernando J, Hijazo J, Gonzalez M 1999 Phys. Chem. Chem. Phys. 1 947
[38]	Sayos R, Hernando J, Francia R, Gonzalez M 2000 Phys. Chem. Chem. Phys. 2 523
[39]	Aoiz F J, Banares L, Herrero V J, Sáez Rábanos V, Stark K, Werner H J 1994 Chem. Phys. Lett. 223 215
[40]	Bradley K S, Schatz G C 1998 J. Chem. Phys. 108 7994
[41]	Wu G S, Schatz G C, Lendvay G, Fang D C, Harding L B 2000 J. Chem. Phys. 113 3150
[42]	Zhang X, Han K L 2006 Int. J. Quantum Chem. 106 1815
[43]	Li W L, Wang M S, Yang C, Liu W, Sun C, Ren T 2007 Chem. Phys. 337 93
[44]	Xu W W, Liu X G, Zhang Q G 2008 Mol. Phys. 106 1787
[45]	Brouard M, Lambert H M, Rayner S P, Simons J P 1996 Mol. Phys. 89 403
[46]	Duan L H, Zhang W Q, Xu X S, Cong S L, Chen M D 2009 Mol. Phys. 107 2579

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Vol. 63, Issue 10 - 2014-05-20

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