Path Integral Theory of Electron Transfer in Chemical and Biological Systems

麦志浩博士获理论研究基金资助， 和计算化学课程来研究电子 发生在各种化学物质和 生物系统。 完全量子力学理论将 被用来研究核隧穿， 水相电子转移反应中的同位素效应 反转区和高度非绝热反应 正常区域 连贯性介导的机制 可能涉及高度离域电子的转移 将通过直接模拟进行研究，以了解 Creutz-Taube化合物的光谱性质。 最后，关于一致性可能发挥的作用的问题 和中间状态的影响， 光合反应中心将充分解决 动态量子蒙特卡罗方法 %%% 电子转移反应在许多化学反应中普遍存在， 和生物过程。 所有氧化的基础 还原反应是一个过程，其中电子被 从一种化学物质迅速转移到另一种化学物质。 一个非常重要的电子转移系统发生在 植物和某些细菌的光合反应中心。 由于电子是一种非常轻的粒子， 过程必须用量子理论来解释 对于发生的非经典隧道效应。 麦的 研究将有助于阐明量子力学 这是隧道电子转移过程的本质。

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.