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EFFECT OF THE REACTANT ALIGNMENT ON STEREODYNAMICS FOR THE REACTION F + OH.

EFFECT OF THE REACTANT ALIGNMENT ON STEREODYNAMICS FOR THE REACTION F + OH.

Authors :
ZHAO, JUAN
Source :
Journal of Theoretical & Computational Chemistry; Aug2011, Vol. 10 Issue 4, p531-539, 9p, 7 Graphs
Publication Year :
2011

Abstract

Quasi-classical trajectory (QCT) calculations are performed for the reaction F + OH → HF + O based on the adiabatic potential-energy surface (PES) of the 1<superscript>3</superscript>A″ triplet state. The reaction probability as a function of incident angle has been presented. The differential cross sections (DCSs), the distribution of angle between k and j′, P(θ<subscript>r</subscript>) and the distribution of dihedral angle denoting k - k′ - j′ correlation, P(ϕ<subscript>r</subscript>) have also been calculated at the different incident angles in the center-of-mass (CM) frame, respectively. The effects of reactant alignment on stereodynamics of the reaction are firstly revealed, which provides the theoretical foundation for the related experiment and enriches the theories of the stereodynamics. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
02196336
Volume :
10
Issue :
4
Database :
Complementary Index
Journal :
Journal of Theoretical & Computational Chemistry
Publication Type :
Academic Journal
Accession number :
63555393
Full Text :
https://doi.org/10.1142/S0219633611006621