Path Integral Theory of Electron Transfer in Chemical and Biological Systems

化学和生物系统中电子转移的路径积分理论

• 批准号: 9216221
• 负责人: Chi Mak
• 金额: $ 12万
• 依托单位: University of Southern California
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-01-01 至 1996-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9216221&HistoricalAwards=false
• 关键词: Path; Integral; Theory; Electron; Transfer

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.

Chi Ho Mak 博士获得理论和计算化学项目的资助，用于研究各种化学和生物系统中发生的电子转移反应。 全量子力学理论将用于研究核隧道效应，如反转区域中水电子转移反应中的同位素效应和正常区域中的高度非绝热反应中所体现的核隧道效应。 将通过直接模拟研究涉及可能高度离域电子的相干介导的转移机制，以了解 Creutz-Taube 化合物的光谱特性。 最后，有关光合反应中心相干性的可能作用和中间态影响的问题将通过全动态量子蒙特卡罗方法得到解决。 %%% 电子转移反应在许多化学和生物过程中普遍存在。 所有氧化还原反应的基础是电子从一种化学物质快速转移到另一种化学物质的过程。 植物和一些细菌的光合反应中心存在一种非常重要的电子传递系统。 由于电子是非常轻的粒子，因此必须使用量子理论来处理这些传输过程，以解释所发生的非经典隧道效应。 麦的研究将有助于阐明这种隧道电子转移过程的量子力学本质。