Stochastic Transition States: Reaction Geometry amidst Noise
| dc.creator | Bartsch, Thomas | |
| dc.creator | Hernandez, Rigoberto | |
| dc.creator | Uzer, T. | |
| dc.date | 2005-09-15 | |
| dc.date.accessioned | 2026-07-07T06:28:04Z | |
| dc.date.available | 2026-07-07T06:28:04Z | |
| dc.description | 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. | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0509425 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0509425 | |
| dc.identifier | J. Chem. Phys. 123, 204102 (2005) | |
| dc.identifier | doi:10.1063/1.2109827 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/97604 | |
| dc.subject | Statistical Mechanics | |
| dc.title | Stochastic Transition States: Reaction Geometry amidst Noise | |
| dc.type | text |