Journal
CHINESE JOURNAL OF CHEMICAL PHYSICS
Volume 20, Issue 2, Pages 109-112Publisher
CHINESE PHYSICAL SOC
DOI: 10.1360/cjcp2007.20(2).109.4
Keywords
direct dynamics; reaction mechanism; F-2 molecule; ethylene
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Direct dynamics within the framework of DFT was used to study the long-time puzzling mechanism of the reaction between F-2 and ethylene. Three types of reactions are widely accepted : F atom elimination reaction, HF elimination reaction and the addition reaction. Several reaction mechanisms have been proposed, but only the radical mechanism can reasonably explain the initial reaction at low temperature. In this article, our calculations support the radical mechanism and the reaction mechanisms of the three reactions, and they are described in detail by trajectory simulation. The reactions in a cryogenic matrix with the reaction mechanism were also discussed.
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