Unformatted text preview: octane numbers of diesel and gasoline. Despite their importance in kinetics, only a small number of these reactions have been measured experimentally, due to technical difficulties. At present, several researchers are attempting to calculate these reaction rates using quantum chemical techniques. Your assignment is to use GAUSSIAN and the transition state theory equation to compute both the forward and the reverse reaction rates at the B3LYP level of theory for the simplest member of this reaction family: R= CH3. Compare the ratio of the rates you calculate with the literature value of the equilibrium constant. To help you out, we have provided the geometry of the transition state (see the Web page) and will arrange a help session in the computer lab for those unfamiliar with Gaussian....
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 Spring '03
 RogerD.Kamm
 Thermodynamics, Polymer, Reaction, Chemical reaction, Molecule, GAUSSIAN HOMEWORK PROBLEM

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