Experimental and Theoretical Investigation of Magnetic Resonance Properties of Spin1/2 Heavy-atom Nuclei

在这个奖项中，由化学系的化学测量和成像计划资助，来自特拉华州大学的Dybowski教授和他的学生将改进重金属化合物的NMR参数的计算方法，如铅，汞和铊，所有自旋1/2核使用ZORA-DFT计算模型，模拟固体化合物的局部环境，以及测量代表各种化学环境的材料的这些参数。 这些重金属对汽车电池、半导体器件和高温超导体等多种技术都至关重要，而核磁共振等化学结构鉴定手段可以提供有关它们的信息。核磁共振分析的一个组成部分是使用复杂的计算方法来推断电子结构（化学基础），特别是从质子和碳核磁共振光谱。 重金属（如铅、汞和铊）的核磁共振光谱与电子态的联系，虽然在理论上是可以理解的，但发展得还不够好。 所提出的计算需要处理大量的电子，并且电子必须被视为相对论性粒子-甚至现代计算机的能力都要负担的任务。 从事这些任务的研究生和博士后学生将开发下一阶段的NMR光谱分析，这一技能将使他们能够将NMR光谱的使用扩展到现代技术的材料科学问题。

In this award, funded by the Chemical Measurement and Imaging Program of the Division of Chemistry, Professor Dybowski and his students from the University of Delaware will refine methods for calculation of NMR parameters of compounds of heavy metals such as lead, mercury, and thallium, all spin-½ nuclei using ZORA-DFT calculations on models that mimic the local environment of solid compounds, as well as measure these parameters for materials that represent various chemical environments. These heavy metals are essential to technologies as diverse as car batteries, semiconducting devices, and high-temperature superconductors, and the means to identify the chemical structure, such as NMR, provide information on them.An integral part of analysis with NMR is the use of sophisticated computational methods to infer the electronic structure (the basis of the chemistry), particularly from proton and carbon NMR spectra. The connection of the NMR spectroscopy of heavy metals such as lead, mercury, and thallium to the electronic state, although theoretically understood, is much less well developed. The proposed calculations require one to deal with large numbers of electrons and the electrons must be treated as relativistic particles - tasks that tax even the ability of modern computers. Graduate and postdoctoral students who work on these tasks will be developing the next stage of analysis with NMR spectroscopy, a skill that will allow them to widen the use of NMR spectroscopy to problems of materials science underlying much of modern technology.