ATOMIC AND MOLECULAR PHYSICS |
|
|
|
|
Theoretical Study of the H+ClO Reaction |
LI Ya-Min1, CHE Ru-Xin1, LI Ying1, DONG Bin2** |
1Department of Environmental and Chemical Engineering, Dalian Jiaotong University, Dalian 116028 2College of Environmental Science and Engineering, Tongji University, Shanghai 200092
|
|
Cite this article: |
LI Ya-Min, CHE Ru-Xin, LI Ying et al 2013 Chin. Phys. Lett. 30 113101 |
|
|
Abstract We present a theoretical study of the H+OCl system on an accurate ab initio potential energy surface (PES) investigated by Peterson et al. [J. Chem. Phys. 113 (2000) 6186]. Both the exact time-dependent quantum wave packet (TDWP) and quasi-classical trajectory (QCT) methods are employed. The results of reaction probabilities for total angular momentum J=0 and the integral cross section calculated by the TDWP are in good agreement with the QCT ones. Additionally, the nearly forward-backward symmetric product scattering angular distributions and the weak products' rotational alignment effect obtained by the QCT calculations are attributed to a long-lived intermediate reaction process.
|
|
Received: 14 May 2013
Published: 30 November 2013
|
|
PACS: |
31.15.xv
|
(Molecular dynamics and other numerical methods)
|
|
82.20.-w
|
(Chemical kinetics and dynamics)
|
|
03.65.-w
|
(Quantum mechanics)
|
|
|
|
|
[1] Zhang D H and Zhang J Z H 1994 J. Chem. Phys. 101 1146 [2] Zhang D H and Zhang J Z H 1994 J. Chem. Phys. 101 3671 [3] Zhang J Z H 1999 Theory and Application of Quantum Molecular Dynamics (Singapore: World Scientific Publishing) [4] Jackson B 1995 Annu. Rev. Phys. Chem. 46 251 [5] Schatz G C 1988 Annu. Rev. Phys. Chem. 39 317 [6] Peterson K, Skokov S and Bowman J 1999 J. Chem. Phys. 111 7446 [7] Skokov S, Bowman J and Peterson K 1998 J. Chem. Phys. 109 2662 [8] Bittererova M, Bowman J and Peterson K 2000 J. Chem. Phys. 113 6186 [9] Martinez T, Hernandez M L, Alvarino J M, Lagana A, Aoiz F J, Menendez M and Verdasco E 2000 Phys. Chem. Chem. Phys. 2 589 [10] Christoffel K M and Bowman J 2002 J. Chem. Phys. 116 4842 [11] Wei Q and Wu V W K 2009 Mol. Phys. 107 1453 [12] Yang H, Han K L, Nanbu S, Nakamura H, Balint-Kurti G G, Zhang H, Smith S C and Hanke M 2008 J. Phys. Chem. A 112 7947 [13] Yang H, Han K L, Nanbu S, Nakamura H, Balint-Kurti G G, Zhang H, Smith S C and Hanke M 2008 J. Chem. Phys. 128 014308 [14] Piemarini V, Lagana A and Balint-Kurti G G 2001 Phys. Chem. Chem. Phys. 3 4515 [15] Han K L, He G Z and Lou N Q 1996 J. Chem. Phys. 105 8699 [16] Zhang X and Han K L 2006 Int. J. Quantum Chem. 106 1815 [17] Xiao J, Yang C L and Wang M S 2012 Chin. Phys. B 21 043101 [18] Bai M M, Ge M H, Yang H et al 2012 Chin. Phys. B 21 123401 [19] Xu Z H, Zong F J, Han B R et al 2012 Chin. Phys. B 21 093103 |
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|