Dynamics of reaction of O with H2 and its isotopic variants in different rotational excited states

doi:10.1088/1674-1056/21/9/098201

Abstract Scalar properties and vector correlations of the reactions O+H₂ →OH+H, O+HD→OH+D, O+DH→OD+H, and O+D₂ →OD+D at collision energies of 25 and 34.6 kcal/mole have been studied via quasi-classical-trajectory (QCT) method based on a BMS1 potential energy surface (PES). Generalized polarization-dependent differential cross section and the distributions of the dihedral angle at the collision energy of 34.6 kacl/mole are presented. The calculated results indicate that both reagent rotational angular momentum and the mass factor have a significant influence on the scalar properties and vector correlations of the title reactions.

Keywords: quasi-classical-trajectory calculation rotational excited state isotopic effect vector correlation

Received: 04 December 2011
Revised: 23 April 2012
Accepted manuscript online:

PACS:	82.30.Cf	(Atom and radical reactions; chain reactions; molecule-molecule reactions)
	82.20.Tr	(Kinetic isotope effects including muonium)
	82.20.Fd	(Collision theories; trajectory models)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 61127012 and 60977063) and the Scientific and Technical Innovation and Troop Construction Projects of Henan Province, China (Grant No. 124200510013).

Corresponding Authors: Liu Yu-Fang
E-mail: yf-liu@henannu.edu.cn

Cite this article:

Liu Yu-Fang (刘玉芳), Liu Yan-Lei (刘彦磊), Liang Bin (梁斌) Dynamics of reaction of O with H₂ and its isotopic variants in different rotational excited states 2012 Chin. Phys. B 21 098201

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Dynamics of reaction of O with H2 and its isotopic variants in different rotational excited states

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Dynamics of reaction of O with H₂ and its isotopic variants in different rotational excited states