Nonlocal Electromagnetic Response: Theory and Applications

凯瑟琳·亨特教授得到了理论和 计算化学计划，继续她的理论工作， 利用非局部极化率密度的性质， 将可观察到的分子特性， 强度，振动拉曼强度，泛音强度， 电场屏蔽张量、力和非谐常数，以及 原子核的场梯度 非局部磁化率张量描述了 反应的变化，由于领域的核在同一个 当原子核移动时， 她还计划将这一理论扩展到 覆盖对非均匀磁场的非局部响应， 使得将化学位移与其他磁性联系起来成为可能， 并增加可从局部磁探针获得的信息， 化学环境。 电磁辐射是微观分子的主要探针 系统，以及我们大部分关于电子行为的知识， 分子来自各种实验光谱技术。 在光谱学中可以观察到许多量， 实验，我们依靠理论模型来联系这些 观察各种分子特性。 亨特的研究是 揭示了存在于各种之间的新的和重要的关系 光谱观测值 这些关系加深了我们对 分子电子结构，并协助解释 实验光谱数据

Professor Katharine Hunt is supported by a grant from the Theoretical and Computational Chemistry Program to continue her theoretical work which exploits the properties of the nonlocal polarizability density to find relationships connecting observable molecular properties such as infrared intensities, vibrational Raman intensities, overtone intensities, electric field shielding tensors, force and anharmonicity constants, and field gradients at nuclei. The nonlocal susceptibility tensors describe the reaction to changes in the fields due to the nuclei in the same molecule when the nuclei shift. She also plans to extend the theory to cover nonlocal response to inhomogeneous magnetic fields which would then make it possible to relate chemical shifts to other magnetic properties, and to increase the information obtainable from magnetic probes of local chemical environments. Electromagnetic radiation is the primary probe of microscopic molecular systems, and most of our knowledge regarding the electronic behavior of molecules arises from various experimental spectroscopic techniques. There are a number of quantities which can be observed in spectroscopic experiments, and we rely on theoretical models to relate these observations to various molecular properties. Hunt's research is uncovering new and important relationships which exist between various spectroscopic observables. These relationships further our understanding of molecular electronic structure, and assist in the interpretation of experimental spectroscopic data.