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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.
- 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