Path Integral Theory of Electron Transport in Chemical and Biological Systems

化学和生物系统中电子传输的路径积分理论

• 批准号: 9528121
• 负责人: Chi Mak
• 金额: $ 23.3万
• 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: 1996
• 资助国家: 美国
• 起止时间: 1996-02-15 至 1999-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9528121&HistoricalAwards=false
• 关键词: Path; Integral; Theory; Electron; Transport

Chi Ho Mak is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research in path integral theory of electron transport in chemical and biological systems. Feynman path integral theory is applied in conjunction with Quantum Monte Carlo techniques to the study of the mechanisms for electron transport in a number of molecular electronic systems. The influence of the chemical environment on the motions of the electron is examined in relation to the quantum mechanical features of electron transfer reactions. Various aspects of tunneling, coherence, quantum interference and electron correlation will be studied, and an effort will be made to understand the crossover region between adiabatic and nonadiabatic barrier crossings. Applications include studies of charge separation rate in the bacterial photosynthetic reaction center, a potentially useful molecular quantum interference device, and quantum conductance of one-dimensional molecular wires. The understanding of long-range transport of electrons in molecular systems is of fundamental theoretical importance. It is also one of the key objectives in a rapidly growing area which has become known as molecular electronics. Molecular electronics involves the control of electron flows in molecules through the use of external signals. Work in this area may eventually lead to electronic devices with miniaturization on the order of molecular dimensions.

Chi Ho Mak 获得理论和计算化学项目的资助，继续研究化学和生物系统中电子传输的路径积分理论。 费曼路径积分理论与量子蒙特卡罗技术结合应用来研究许多分子电子系统中的电子传输机制。 结合电子转移反应的量子力学特征来检查化学环境对电子运动的影响。 将研究隧道效应、相干性、量子干涉和电子相关性的各个方面，并努力了解绝热和非绝热势垒穿越之间的交叉区域。 应用包括研究细菌光合反应中心的电荷分离率、潜在有用的分子量子干涉装置以及一维分子线的量子电导。 对分子系统中电子长程传输的理解具有重要的基础理论意义。 这也是快速发展的分子电子学领域的关键目标之一。 分子电子学涉及通过使用外部信号来控制分子中的电子流。 这一领域的工作最终可能会导致电子设备小型化至分子尺寸。