Dr. Chi Ho Mak is supported by a grant from the Theoretical and Computational Chemistry Program to study electron transfer reactions occurring in various chemical and biological systems. Fully quantum mechanical theories will be used to study nuclear tunneling as manifested in the isotope effect in aqueous electron transfer reactions in the inverted region and highly nonadiabatic reactions in the normal region. The mechanism of coherence-mediated transfers involving a possibly highly delocalized electron will be investigated by direct simulations to understand the spectroscopic properties of Creutz-Taube compounds. Finally, questions concerning the possible role of coherence and the effects of an intermediate state in the photosynthetic reaction center will be addressed by fully dynamical quantum Monte Carlo methods. %%% Electron transfer reactions are ubiquitous in many chemical and biological processes. Underlying all oxidation reduction reactions is a process in which an electron is rapidly transferred from one chemical species to another. One very important electron transfer system occurs in the photosynthetic reaction center of plants and some bacteria. Since the electron is a very light particle these transfer processes must be treated using quantum theory to account for the nonclassical tunneling which takes place. Mak's research will help to elucidate the quantum mechanical nature of this tunneling electron transfer process.
