Theoretical Studies of Inorganic and Organometallic Systems

迈克尔B教授。化学系霍尔，德克萨斯州A M 大学得到了理论和计算科学基金会的资助。 美国国家科学基金会的化学计划，用于从头算理论研究的问题， 目前的兴趣在无机和有机金属化学，特别是 均相催化目前使用的计算方法 涉及全梯度几何优化技术 多组态自洽场与组态相互作用 波函数应用程序通常需要计算， 这些可能的方法的边界，如果必要的话，现有的方法 进行了修改和增强，以便可以执行这些计算。 这项补助金下的工作重点是研究和 表征催化反应中的四个基本步骤： 氧化加成;取代;迁移插入;和原子转移。 正在研究的系统包括生物学模型和 工业上重要的催化氧化方法。 这项资助支持的工作将有助于提供理解 这将使研究人员能够做出定性的化学预测， 不需要进一步的计算，涉及的反应， 在生物和工业过程中。一个主要目标是 发现和预测结构中的系统趋势， 无机和有机金属体系的反应性。为了实现 这些目标的系统正在研究的理论教授 霍尔选择尽可能接近系统正在研究的 实验主义者

Professor Michael B. Hall at the Department of Chemistry, Texas A&M University is supported by a grant from the Theoretical and Computational Chemistry Program at NSF for ab initio theoretical studies of problems of current interest in inorganic and organometallic chemistry, especially homogeneous catalysis. The computational methods which are being used involve full-gradient geometry optimization techniques for both multiconfiguration self-consistent-field and configuration interaction wavefunctions. The applications being made often require calculations at the frontier of those possible and, if necessary, the existing methods are modified and enhanced so that these calculations can be performed. The work under this grant is focused on the study and the characterization of four fundamental steps in catalytic reactions: oxidative-addition; substitution; migratory-insertion; and atom transfer. The systems being studied include models for biologically and industrially important catalytic oxidation processes. The work supported by this grant will help to provide the understanding which will allow researchers to make qualitative chemical predictions, without the need for further calculations, related to reactions involved in biological and industrial processes. A major objective is the discovery and prediction of systematic trends in the structures and reactivity of inorganic and organometallic systems. In order to achieve these objectives the systems being studied theoretically by Professor Hall are chosen to be as close as possible to systems being studied by experimentalists.