| Quasi-classical Trajectory Study of the Intramolecular Isotope Effect in the Reaction O（3p）＋H2/HD |
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| 引用本文： | Qiang Wei,;Xing Li,;Tie Li. Quasi-classical Trajectory Study of the Intramolecular Isotope Effect in the Reaction O（3p）＋H2/HD[J]. 化学物理学报(中文版), 2009, 22(5): 523-528. DOI: 10.1088/1674-0068/22/05/523-528 |
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| 作者姓名： | Qiang Wei, Xing Li, Tie Li |
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| 作者单位： | [1]Department of Applied Physics, Chongqing University of Technology, Chongqing 400050, China; [2]School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, China |
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| 基金项目： | This work was supported by the Chongqing University of Technology （No.01-60-32）. |
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| 摘 要： | Theoretical studies of the dynamics of the reactions O（3p）＋H2/HD（ν=0, j=0）→OH＋H have been performed with quasi-classical trajectory method （QCT） on an ab initio potential surface for the lowest triplet electronic state of H2O（aA＂）. The QCT-calculated integral cross sections are in good agreement with the earlier time-dependent quantum mechanics results. The state-resolved rotational distributions reveal that the product OH rotational distributions for O＋HD have a preference for populating highly internally excited states compared with the O＋H2 reaction. Distributions of differential cross sections show that directions of scattering are strongly dependent on the choice of quantum state. The polarization dependent generalized differential cross-sections and the distributions were calculated and a pronounced isotopic effect is revealed. The calculated results indicate that the product polarization is very sensitive to the mass factor.
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| 关 键 词： | 准经典轨线 同位素 取向 定向 |
Quasi-classical Trajectory Study of the Intramolecular Isotope Effect in the Reaction O(3P)+H2/HD |
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| Qiang Wei,Xing Li,Tie Li. Quasi-classical Trajectory Study of the Intramolecular Isotope Effect in the Reaction O(3P)+H2/HD[J]. Chinese Journal of Chemical Physics, 2009, 22(5): 523-528. DOI: 10.1088/1674-0068/22/05/523-528 |
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| Authors: | Qiang Wei Xing Li Tie Li |
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| Affiliation: | {{each article.affiliations aff i}} {{if aff.addressEn && aff.addressEn != ""}} {{if aff.label && aff.label != "" && article.affiliations.length != 1}}{{@ aff.label}}.{{/if}}{{@ aff.addressEn}}{{/if}} {{/each}} |
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| Abstract: | Theoretical studies of the dynamics of the reactions O(3P)+H2/HD(v=0, j=0)→OH+H have been performed with quasi-classical trajectory method (QCT) on an ab initio potential surface for the lowest triplet electronic state of H2O(3A" ). The QCT-calculated integral cross sections are in good agreement with the earlier time-dependent quantum mechanics results. The state-resolved rotational distributions reveal that the product OH rotational distributions for O+HD have a preference for populating highly internally excited states compared with the O+H2 reaction. Distributions of differential cross sections show that directions of scattering are strongly dependent on the choice of quantum state. The polar-ization dependent generalized differential cross-sections and the distributions were calculated and a pronounced isotopic effect is revealed. The calculated results indicate that the product polarization is very sensitive to the mass factor. |
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| Keywords: | Quasi-classical trajectory Isotope effect Alignment Orientation |
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