Theoretical Studies of Inorganic and Organometallic Systems

德克萨斯农工大学化学系的Michael B.Hall教授得到了NSF理论和计算化学项目的资助，用于从头算理论研究当前无机和有机金属化学，特别是均相催化中感兴趣的问题。所使用的计算方法包括多组态自洽场和组态相互作用波函数的全梯度几何优化技术。正在进行的应用往往需要在这些可能的前沿进行计算，如有必要，对现有方法进行修改和改进，以便能够进行这些计算。这笔赠款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和工业上重要的催化氧化过程的模型。这笔赠款支持的工作将有助于提供理解，使研究人员能够在不需要进一步计算的情况下，对生物和工业过程中涉及的反应做出定性的化学预测。一个主要的目标是发现和预测无机和有机金属体系的结构和活性的系统趋势。为了实现这些目标，霍尔教授正在从理论上研究的系统被选择为尽可能接近实验者正在研究的系统。

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.