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 $P( {\theta _{\rm r} } )$, $P( {\phi _{\rm r} } )$ and $P( {\theta _{r}, \phi _{\rm r} } )$ which reflects vector correlation. The distribution $P( {\theta _{\rm r} } )$ shows that product rotational angular momentum vectors j$'$ of the products are strongly aligned along the relative velocity direction k. The distribution of $P( {\phi _{\rm r} } )$ 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

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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