Investigation of isotope effects of dynamic properties for H(D) +OF reactions by the quasi-classical trajectory method

doi:10.1088/1674-1056/19/6/063403

中国物理B ›› 2010, Vol. 19 ›› Issue (6): 63403-063403.doi: 10.1088/1674-1056/19/6/063403

Investigation of isotope effects of dynamic properties for H(D) +OF reactions by the quasi-classical trajectory method

赵娟, 许燕, 孟庆田

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

收稿日期:2009-05-15 出版日期:2010-06-15 发布日期:2010-06-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No.~10574083), the Natural Science Foundation of Shandong Province of China (Grant No.~Y2006A23), the National Basic Research Program of China (Grant No.~2006CB806000), and the O

Investigation of isotope effects of dynamic properties for H(D) +OF reactions by the quasi-classical trajectory method

Zhao Juan(赵娟), Xu Yan(许燕), and Meng Qing-Tian(孟庆田)^†

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

Received:2009-05-15 Online:2010-06-15 Published:2010-06-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No.~10574083), the Natural Science Foundation of Shandong Province of China (Grant No.~Y2006A23), the National Basic Research Program of China (Grant No.~2006CB806000), and the O

摘要/Abstract

摘要： Quasi-classical trajectory (QCT) calculations are employed to study the dynamic properties for \mbox{H(D)} + \mbox{OF} reactions on the adiabatic potential energy surface (PES) of the \mbox{1}{ }^{3}\mbox{A}'' triplet state. Obvious differences between the reaction probabilities for J = 0, integral cross sections for J \ne 0, branch ratios of the product and internuclear distances as well as product rotational alignments between the title reactions are found. These differences are attributed mainly to the different reduced masses of the reactants and the different zero-point energies (ZPEs) of the transition state.

Abstract: Quasi-classical trajectory (QCT) calculations are employed to study the dynamic properties for H(D) + OF reactions on the adiabatic potential energy surface (PES) of the 1$^{3}$A$''$ triplet state. Obvious differences between the reaction probabilities for $J = 0$, integral cross sections for $J \ne 0$, branch ratios of the product and internuclear distances as well as product rotational alignments between the title reactions are found. These differences are attributed mainly to the different reduced masses of the reactants and the different zero-point energies (ZPEs) of the transition state.

Key words: isotope effects, H(D)+OF reactions, quasi-classical trajectory

中图分类号: (Atom and radical reactions; chain reactions; molecule-molecule reactions)

82.30.Cf

82.20.Tr (Kinetic isotope effects including muonium) 82.20.Fd (Collision theories; trajectory models) 82.20.Kh (Potential energy surfaces for chemical reactions) 82.20.Db (Transition state theory and statistical theories of rate constants)

赵娟, 许燕, 孟庆田. Investigation of isotope effects of dynamic properties for H(D) +OF reactions by the quasi-classical trajectory method[J]. 中国物理B, 2010, 19(6): 63403-063403.

Zhao Juan(赵娟), Xu Yan(许燕), and Meng Qing-Tian(孟庆田). Investigation of isotope effects of dynamic properties for H(D) +OF reactions by the quasi-classical trajectory method[J]. Chin. Phys. B, 2010, 19(6): 63403-063403.

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Investigation of isotope effects of dynamic properties for H(D) +OF reactions by the quasi-classical trajectory method

Investigation of isotope effects of dynamic properties for H(D) +OF reactions by the quasi-classical trajectory method

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