Nonadiabatic chemical reactions
Nonadiabatic chemical reactions
Publication Type:
Journal ArticleSource:
Computer Physics Communications, Volume 169, Number 1-3, p.400-403 (2005)URL:
https://www.scopus.com/inward/record.uri?eid=2-s2.0-21244444600&doi=10.1016%2fj.cpc.2005.03.088&partnerID=40&md5=ec0008151f4350cedf7fa1905f0391bdKeywords:
Algorithmic languages, Charge transfer, Chemical reactions, Computer Simulation, Condensation, Degrees of freedom (mechanics), Electrons, Nonadiabatic, Protons, Quantum systems, Quantum Theory, Quantum-classical, Rate constants, Reactive flux correlationAbstract:
A mixed quantum-classical approach where the environment is treated classically and the reactive degrees of freedom are considered to be quantum mechanical can be used to describe many chemical reactions, such as proton and electron transfer processes. We present reactive flux correlation function expressions for the rate constants of nonadiabatic chemical reactions occurring in quantum-classical systems. By means of a two-state model coupled to a classical bath, we illustrate an efficient method of computation, based on a sequential short step propagation, which is applicable to quantum systems interacting with general classical condensed phase environments. © 2005 Elsevier B.V. All rights reserved.
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