Theoretical Investigations of the Electronic Structure of Molecules

分子电子结构的理论研究

• 批准号: 9120526
• 负责人: Robert Parr
• 金额: $ 16万
• 依托单位: University of North Carolina at Chapel Hill
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-03-01 至 1994-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9120526&HistoricalAwards=false
• 关键词: Theoretical; Investigations; Electronic; Structure; Molecules

The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting a research program by Robert G. Parr at the University of North Carolina, Chapel Hill, in which he is continuing his work on density functional theory. The new work continues the development of qualitative applications of the theory to a variety of systems of chemical significance. It also involves cooperation with Professor Yang of Duke University on further extension of the "divide and conquer" strategy they have developed for computational applications of the theory. %%% Density functional theory is an alternative to the commonly used ab initio approach to the quantum chemical description of molecules. It can be used in a qualitative manner to permit the deduction of useful correlations and generalizations with limited computational requirements. This research effort is developing further applications and techniques to broaden the utility of the method and apply it to currently puzzling chemical phenomena.

化学系的理论和计算化学计划正在支持罗伯特·G·帕尔在北卡罗来纳大学教堂山分校的一项研究计划，在该计划中，他将继续他在密度泛函理论方面的工作。这项新的工作继续发展该理论对各种具有化学意义的体系的定性应用。它还包括与杜克大学的杨教授合作，进一步扩展他们为该理论的计算应用而开发的“分而治之”策略。密度泛函理论是分子量子化学描述中常用的从头计算方法的替代方法。它可以以定性的方式使用，以允许在有限的计算要求下推导出有用的相关性和推论。这项研究正在开发进一步的应用和技术，以扩大该方法的实用性，并将其应用于目前令人困惑的化学现象。