Theoretical Studies of Inorganic and Organometallic Systems

无机和有机金属体系的理论研究

• 批准号: 9113634
• 负责人: Michael Hall
• 金额: $ 27万
• 依托单位: Texas A&M Research Foundation
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-12-01 至 1995-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9113634&HistoricalAwards=false
• 关键词: Theoretical; Studies; Inorganic; Organometallic; Systems

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.

在化学系理论与计算化学项目的资助下，Hall教授将使用从头算全梯度几何优化技术，包括多构型自一致场和构型相互作用方法，来解决当前无机和有机金属化学领域的问题。他将继续在三个方面开发方法。为了缩短在多处理计算机上求解的时间，他将继续研究并行代码，其中梯度部分现在已经完成。为了处理大量的电子和轨道，他将实现对完全主动空间多组态自一致场技术的改进。最后，他将继续运用贝德的拓扑分析方法，并加深对其的理解。所研究的体系与催化的三个基本步骤有关：氧化加成、取代和迁移插入。具体来说，他将研究几个关于C-H活化性质的重要问题。所使用的方法将使他能够得出关于一组密切相关的分子的结论，这些分子具有适度的基集和适度的电子相关性。霍尔教授将进行理论计算，这将有助于理解在催化过程中很重要的一些化学反应的基本步骤。