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

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

中国物理B ›› 2011, Vol. 20 ›› Issue (1): 13404-013404.doi: 10.1088/1674-1056/20/1/013404

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

刘世莉, 石英

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

收稿日期:2010-06-01 修回日期:2010-07-28 出版日期:2011-01-15 发布日期:2011-01-15
基金资助:
Project supported by Jilin University, China (Grant No. 419080106440).

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

Liu Shi-Li(刘世莉) and Shi Ying(石英)^†

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2010-06-01 Revised:2010-07-28 Online:2011-01-15 Published:2011-01-15
Supported by:
Project supported by Jilin University, China (Grant No. 419080106440).

摘要/Abstract

摘要： 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 H₂.

关键词: quasi-classical trajectory, polarisation-dependent generalised differential cross-sections, stereodynamics

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$_{2}$.

Key words: quasi-classical trajectory, polarisation-dependent generalised differential cross-sections, stereodynamics

中图分类号: (Chemical reactions)

34.50.Lf

82.20.Kh (Potential energy surfaces for chemical reactions)

刘世莉, 石英. Theoretical study of stereodynamics for the O(³P) + H₂ → OH + H reaction[J]. 中国物理B, 2011, 20(1): 13404-013404.

Liu Shi-Li(刘世莉) and Shi Ying(石英). Theoretical study of stereodynamics for the O(³P) + H₂ → OH + H reaction[J]. Chin. Phys. B, 2011, 20(1): 13404-013404.

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

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

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