화학공학소재연구정보센터
Journal of Applied Electrochemistry, Vol.36, No.11, 1231-1235, 2006
Stochastic simulations of electrochemical electron transfer reactions
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.