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The Transfer of Atoms, Ions and Molecular Groups in Solution. Part 3. Monte Carlo Methods for the Evaluation of Rate Constants.
OAKLAND UNIV ROCHESTER MICH DEPT OF CHEMISTRY
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This paper contains a report of investigations into the application of the transition state theory to atom, ion and molecular group transfers. Attention is concentrated on the formulation of Monte Carlo methods of simulation. It is found possible to derive forms for the rate constant in the diabatic and adiabatic limits which immediately suggest the manner in which Monte Carlo averages should be carried out. The method is illustrated by considering the reactive inversion of a bent A-B-A molecule in a two-dimensional system of disk-like solvent. The activation energy is determined for the transformation to a linear transition state, and a tally is kept of the average adiabaticity of the reaction. These results indicate that the extention of the method to more realistic systems ought to yield valuable information about the mechanisms of reactions in condensed phases.
APPROVED FOR PUBLIC RELEASE