Isomerization Dynamics Ln Liqulds by Molecular Dynamlcs*

Reactlon dynanucs m hqulds Involve fundamentally lfferent processes than m gases. Because molecules undergomg a chemical transformation are m contmuous mteractlon with nelghbonng solvent molecules, the motions of the reactant, product and solvent molecules are iughly correlated, and “cage” or “paclung effects” may be very Important. Although much talked about, these cage effects are not understood at the microscopic level. To better understand reaction dynamics m liquids we have chosen to study, by computer experiment, the sunple isomenzation reaction