QUASI-CLASSICAL TRAJECTORY CALCULATION OF THE CHEMICAL REACTION Ca + CH3Br

The chemical reaction dynamics between Sr atom and CF3Br has been studied by using the method of quasi-classical trajectory calculation on the London-Eyring-Polanyi-Sato potential energy surface. The vibrational distribution, reaction cross section and rotational alignment of the product SrBr have been calculated. The calculated results indicate that the cross section of this reaction decreases and the product rotational alignment increases with the increase in collision energy. It has been found that low collision energy generates the abstraction reaction whereas high collision energy leads to the insertion. The conclusions in this paper agree well with experimental data and some relative theoretical results as well.

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