Investigation of isotope effects of dynamic properties for H(D) +OF reactions by the quasi-classical trajectory method |
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Authors: | Zhao Juan Xu Yan and Meng Qing-Tian |
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Institution: | College of Physics and Electronics, Shandong Normal University, Jinan 250014, China |
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Abstract: | 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. |
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Keywords: | isotope effects $\mbox{H(D)} + \mbox{OF}$ reactions quasi-classical trajectory |
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