Reports: ND651191-ND6: Reorganization Energy for Electron Transfer Reactions in Ionic Fluids
Xueyu Song, Iowa State University
Electron transfer process in ionic fluid is studied under
linear response approximation with a molecule Debye-H
Out theory is applied to electron transfer process in homogenous ionic fluid and in an electric cell, where the reorganization energy from molecule dynamics simulations could be well reproduced by our theory prediction, which demonstrates the accuracy of our theory.
Here are the papers published from the support of this grant:
We are also in the process of extending the molecular Debye-HŸckel theory to time dependent processes. In particular we are using the generalized collective mode (GCM) method to construct frequency and wavenumber dependent dielectric function that satisfies the dispersion relation from molecular dynamics simulation of the neat ionic fluid (NaCl melt in our case). Using this dielectric function we can study solvation dynamics in ionic fluids and spectral density of electron transfer reactions in ionic fluids of any coupling strength, thus extending the molecular Debye- HŸckel theory to dynamical processes in ionic fluids. A manuscript is in the preparation based upon this work.