量子态动力学演化的多维谱学研究

项目名称： 量子态动力学演化的多维谱学研究

项目编号： No.91221104

项目类型： 重大研究计划

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 江俊

作者单位： 中国科学技术大学

项目金额： 70万元

中文摘要： 本项目致力于发展和应用量子化学理论方法，模拟多维光谱探测纳米碳材料中的量子态动力学演化过程。具体探测机理包括多维紫外和可见光谱探测单光子态耦合，多维电子光谱探测单电子态耦合，多维红外光谱与拉曼光谱探测单声子态及其与电子态的耦合。我们将以多晶石墨烯复合结构和碳球-芳烃过渡元素拓扑结构为研究对象，分别通过调节材料结构（缺陷、掺杂、及氧化基团），和外加电场或力场，来研究材料结构与环境变化对量子态的影响，并模拟多维光谱反映的光学跃迁、激子转移、载流子输运、能量弛豫过程来理解量子态的运动规律。本项目将以纳米碳材料的多维光谱模拟工作为契机，整合相关理论，发展一套适用于单量子体系量子态研究的多尺度理论框架。应用该框架探索的多维光谱精密探测量子态的机理，将为在单量子态层面理解物理与化学过程提供技术手段。

中文关键词： 单量子态；光电转化；纳米结构；量子态耦合；电子运动

英文摘要： The proposed project aims at developing and applying quantum chemistry methods, to simulate the use of the multi-dimensional spectroscopy technique for detecting quantum state dynamics evolutions in carbon nano-materials. The detecting mechanisms to be investigated include I) multi-dimensional ultraviolet and visible spectra probing single photon state couplings, II) multi-dimensional electronic spectra probing single electronic state couplings, and III) multi-dimensional infrared and Raman spectra probing single phonon state and its couplings to electronic states. Using the polycrystalline graphene structures with designed defects, dopings and oxide groups, and the fullerenes and arene-transition metal sandwich complexes with adjusted external electric or force fields, we will study the evolution of quantum states induced by structural and environmental variations, and reveal the mechanisms of those key processes of photo-excitations, exciton migrations, population transportations, and energy relaxations from the multi-dimensional spectroscopic features. Also, a multi-scale theoretical framework for single quantum systems will be built during the simulations of multi-dimensional spectroscopy. With the developed theoretical framework, this project will lead to powerful tools for viewing the key physics, chemistr

英文关键词： single quantum state；photo-electron conversion；nano structure；quantum coupling；electron kinetics