Theoretical Studies of Inorganic and Organometallic Systems

在理论和计算化学的资助下， 化学系的计划，霍尔教授将使用AB 初始全梯度几何优化技术， 包括多组态自洽场， 组态交互法求解电流问题 对无机和有机金属化学感兴趣。 他将 继续在三个领域发展方法。 提高 时间来解决多处理计算机上，他将继续 工作的并行代码的梯度部分，现在是 完成. 为了处理大量的电子， 轨道，他将实现一个完整的修改， 活性空间多组态自洽场 法 最后，他将继续使用和改进 理解拓扑分析方法， 巴德 要研究的系统与三个有关 催化的基本步骤：氧化加成， 取代和迁移插入。 具体来说，他将 研究有关C-H性质的几个重要问题 activation. 所使用的方法将使他能够绘制 结论一组密切相关的分子， 适度的基组和中等程度的电子相关性。 %%% 霍尔教授将进行理论计算， 帮助理解一些基本步骤 在催化过程中很重要的化学反应。

With this grant in the Theoretical and Computational Chemistry Program of the Chemistry Division, Professor Hall will use ab initio full-gradient geometry optimization techniques, including multiconfiguration self-consistent-field and configuration interaction methods to solve problems of current interest in inorganic and organometallic chemistry. He will continue methods development in three areas. To improve the time to solution on multiprocessing computers, he will continue working on parallel code of which the gradient section is now complete. In order to handle large numbers of electrons and orbitals, he will implement a modification of the complete active space multiconfiguration self-consistent-field technique. Lastly, he will continue the use of and improve the understanding of the topological method of analysis due to Bader. The systems to be studied are related to three fundamental steps in catalysis: oxidative-addition, substitution, and migratory-insertion. Specifically, he will examine several important questions about the nature of the C-H activation. The methods to be utilized will allow him to draw conclusions about a group of closely related molecules with modest basis sets and a moderate degree of electron correlation. %%% Professor Hall will perform theoretical compuations that will aid in understanding the elementary steps in a number of chemical reactions that are important in catalytic processes.