Affiliation:
1. School of Pharmaceutical Science and Technology, Dalian University of Technology, Dalian 116024, P. R. China
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 13A″ 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(θr) and the distribution of dihedral angle denoting k – k′ – j′ correlation, P(ϕr) 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.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
1 articles.
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