Dynamic effects of nonequilibrium solvation: potential and free energy surfaces for Z/E isomerization in solvent-solute coordinates.
A novel definition of a solvent coordinate associated with a given reaction is formulated in terms of molecular-dynamic trajectories of the solvent and is applied to discuss the topography of potential energy and free energy surfaces of model liquid phase Z/E isomerization reactions in solvent-solute coordinates. It is shown that the arrangement of the reactant and product valleys on these surfaces can vary from consecutive to parallel, depending on the strength of the solvent-solute interactions.
Dhaliwal
Manjinder
M
Department of Chemistry, University College of the Fraser Valley, Abbotsford, British Columbia, V2S 7M8, Canada.
Basilevsky
Michael V
MV
Weinberg
Noham
N