Kinetics of bimolecular exchange reactions: A computational approach.

Title: Kinetics of bimolecular exchange reactions: A computational approach.
Authors: Carruthers, Chris.
Date: 1992
Abstract: In order to better understand the kinetics of gas phase bimolecular exchange reactions a computer program has been written which allows easy exploration of the time dependent and vibrational level dependent details of this class of reactions. BIMSIM (for BIMolecular exchange reaction SIMulation) is intended as a very flexible "virtual laboratory" which can easily be configured and reconfigured for a wide range of different experiments (e.g., laser pulse or shock tube), different initial conditions (e.g., of temperature, reactant concentration, and molecular environment), for different reactions in this class, and for different levels of approximation. In order to test the validity and demonstrate the use of the program a reaction system was found for which appropriate input data is available and for which suitably detailed analytical calculations have been done. Agreement was found to be excellent. Using BIMSIM, results of chemical interest were obtained for the reaction Br + HCl $\to$ HBr + Cl. It was found that non-equilibrium depletion of the vibrational levels of HCl are as much as a factor of 10 and that they depend on the relative amounts of Br, HCl and inert diluent He, as well as on the temperature, becoming more pronounced around 500 K. Interesting details of the time dependence of the fractional level populations are discussed.
CollectionTh├Ęses, 1910 - 2010 // Theses, 1910 - 2010
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