TITLE

Quasi-classical trajectory study of the O(1D) + HF reaction dynamics on 11A′ potential energy surface

AUTHOR(S)
Zhao, Juan
PUB. DATE
June 2011
SOURCE
Canadian Journal of Chemistry;Jun2011, Vol. 89 Issue 6, p650
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The quasi-classical trajectory (QCT) calculations for the title reaction were carried out using the recently developed, accurate potential energy surface (PES) of the singlet state of the OHF system The integral cross section and the product rotational alignment factor were calculated as a function of collision energy. In addition, I discovered the effect of isotopic substitution on stereodynamics for the title reaction, and the influence of the rotation excitation of the reagent on stereodynamics is also presented. Both the scalar and vector properties of the reaction O(1D) + HF → OH + F(2P) are studied in this paper. It was found that the reaction is mainly controlled by an indirect reaction mechanism, and that the deep noncollinear insertion HOF well has a great impact on the dynamics of the reaction. The conclusions drawn in this paper will draw from references to similar reactions, and provide a theoretical foundation for related experiments.
ACCESSION #
65536647

 

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