Memory and entropy in cis–trans isomerization

Statman, D. ; Robinson, G. W.

College Park, Md. : American Institute of Physics (AIP)
Published 1985
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
Chemistry and Pharmacology
Notes:
We present here some molecular dynamics results concerning the role of frequency-dependent friction in the barrier crossing problem. Friction along the reaction coordinate can be about a factor of 2 less than that for the bulk solvent. Another effect that has been found to cause disagreement between the Grote–Hynes theoretical isomerization rate and the molecular dynamics rate is an entropy contribution resulting from a change of hydrodynamic volume upon isomerization.
Type of Medium:
Electronic Resource
URL: