THE DEPENDENCE OF THE POTENTIAL OF MEAN FORCE ON THE SOLVENT FRICTION- CONSEQUENCES FOR CONDENSED-PHASE ACTIVATED RATE THEORIES

Authors
HAYNES GR VOTH GA
Citation
Gr. Haynes et Ga. Voth, THE DEPENDENCE OF THE POTENTIAL OF MEAN FORCE ON THE SOLVENT FRICTION- CONSEQUENCES FOR CONDENSED-PHASE ACTIVATED RATE THEORIES, The Journal of chemical physics, 99(10), 1993, pp. 8005-8008
Citations number
46
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
99
Issue
10
Year of publication
1993
Pages
8005 - 8008
Database
ISI
SICI code
0021-9606(1993)99:10<8005:TDOTPO>2.0.ZU;2-1
Abstract
The curvature of the potential of mean force along the reaction coordi nate in condensed phase chemical reactions depends on the zero-time ma gnitude of the reaction coordinate friction. The consequences of this dependence are examined within the context of the dynamical correction factor to the classical transition state theory rate constant. These consequences are found to be quite significant.