Stochastic simulations of electrochemical electron transfer reactions

Autor:	J. Grimminger, W. Schmickler
Rok vydání:	2006
Předmět:	Stochastic process Chemistry General Chemical Engineering Electrochemistry Molecular physics Molecular electronic transition Molecular dynamics Electron transfer Coupling (computer programming) Stochastic simulation Materials Chemistry Statistical physics Adiabatic process
Zdroj:	Journal of Applied Electrochemistry. 36:1231-1235
ISSN:	1572-8838 0021-891X
DOI:	10.1007/s10800-006-9176-1
Popis:	The rate of electron transfer reaction has been investigated by stochastic molecular dynamics. The electronic transition probability was calculated from the Landau–Zener formula, and the coupling strength was varied over a wide region, covering both the adiabatic and the non-adiabatic regime. For low coupling, the results of first order perturbation theory are recovered, for high coupling Kramers theory is valid, and the simulations bridge these two regions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9f775286dbb2d0e47f914cad36198941 https://doi.org/10.1007/s10800-006-9176-1 Zobrazit plný text záznamu Plný text ve formátu PDF