Presentation by: Veronique Van Speybroeck, Michel Waroquier (Laboratory of Theoretical Physics, Ghent University, Belgium)
This presentation shows application of transition-state theory calculations on the addition of ethylradical to ethene. It also shows the influence of coupled internal rotations on partition functions in the cyclization of primary ethylbenzene radical, the free rotor approach in hydrogen abstraction reactions, and application of these ab-initio calculations on reactions leading to coke formation.
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