Theoretical Investigations of the Electronic Structure of Molecules

分子电子结构的理论研究

• 批准号: 8821142
• 负责人: Robert Parr
• 金额: $ 26.08万
• 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: 1989
• 资助国家: 美国
• 起止时间: 1989-05-01 至 1992-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8821142&HistoricalAwards=false
• 关键词: Theoretical; Investigations; Electronic; Structure; Molecules

In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Parr will investigate alternative techniques for treating molecular electronic structure. Density functional methods will be used to develop new, computationally efficient methods for calculation of molecular properties and correlation energy. Electronegativity, hardness and softness, local hardness and softness, and reactivity index are chemical concepts derivable from density-functional theory to gain more insight into HSAB theory. The Harris-Pratt-Yang path integral approach to Kohn-Sham density-functional theory will be developed, as well as ensemble description of individual molecules. Entropy considerations and information theory will be used, along with the second order density matrix, wherein the cusp condition is used to advantage.

在化学系理论与计算物理化学项目的这个项目中，Parr教授将研究处理分子电子结构的替代技术。密度泛函方法将用于开发新的、计算效率高的方法来计算分子性质和相关能。电负性、硬度和柔软度、局部硬度和柔软度以及反应性指数是由密度泛函理论衍生出来的化学概念，以更深入地了解HSAB理论。将发展Kohn-Sham密度泛函理论的Harris-Pratt-Yang路径积分方法，以及单个分子的集合描述。将使用熵考虑和信息论，以及二阶密度矩阵，其中尖点条件被用于优势。