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

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.

Keywords: isotope effects H(D)+OF reactions quasi-classical trajectory

Received: 15 May 2009
Accepted manuscript online:

PACS:	82.30.Cf	(Atom and radical reactions; chain reactions; molecule-molecule reactions)
	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)

Fund: 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

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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 2010 Chin. Phys. B 19 063403

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

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