Influence of interionc separation in electron transfer reactions

摘要

A theoretical study is presented on the influence of the interionic separation between the reacting metal cations on the kinetics of electron transfer reactions.The results of some simulations are presented to characterize the dependence of the activation free energy of the electron transfer process relatively to the interionic separation as well as the potential of mean force between the two cations considered in this study,Cu~+ and Cu~(2+),in aqueous medium.The use of truncation of coulombic interactions is compared with the use of Ewald sums in the treatment of long range interactions.The truncation of coulombic interactions in the simulations is observed to have a strong influence in the final results.