Stochastic Transition States: Reaction Geometry amidst Noise

Details Stochastic Transition States: Reaction Geometry amidst Noise Stochastic Transition States: Reaction Geometry amidst Noise

2005-09-15

arxiv.org/abs/cond-mat/0509425v1

J. Chem. Phys. 123, 204102 (2005)

Physics

Condensed Matter

Statistical Mechanics

Scientific paper

10.1063/1.2109827

Classical transition state theory (TST) is the cornerstone of reaction rate theory. It postulates a partition of phase space into reactant and product regions, which are separated by a dividing surface that reactive trajectories must cross. In order not to overestimate the reaction rate, the dynamics must be free of recrossings of the dividing surface. This no-recrossing rule is difficult (and sometimes impossible) to enforce, however, when a chemical reaction takes place in a fluctuating environment such as a liquid. High-accuracy approximations to the rate are well known when the solvent forces are treated using stochastic representations, though again, exact no-recrossing surfaces have not been available. To generalize the exact limit of TST to reactive systems driven by noise, we introduce a time-dependent dividing surface that is stochastically moving in phase space such that it is crossed once and only once by each transition path.

Affiliated with

Also associated with

No associations

Rating

Stochastic Transition States: Reaction Geometry amidst Noise does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Stochastic Transition States: Reaction Geometry amidst Noise, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Stochastic Transition States: Reaction Geometry amidst Noise will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-408819