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

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 1^3A″ triplet state. Obvious differences between the reaction probabilities for J=0, integral cross sections for J≠0, branch ratios...

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Bibliographic Details
Published in:Chinese physics B 2010 (6), p.272-276
Main Author: 赵娟 许燕 孟庆田
Format: Article
Language:English
Online Access:Get full text
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Summary: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 1^3A″ triplet state. Obvious differences between the reaction probabilities for J=0, integral cross sections for J≠0, branch ratios of the product and internuclear distances as well as product rotational alignments between the title reactions axe 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.
ISSN:1674-1056
2058-3834