The Statistical Mechanics of Electronic Structure in Condensed Phases

凝聚相电子结构的统计力学

• 批准号: 8815163
• 负责人: Richard Stratt
• 金额: $ 36.69万
• 依托单位: Brown University
• 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: 1989-01-01 至 1992-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8815163&HistoricalAwards=false
• 关键词: Statistical; Mechanics; Electronic; Structure; Condensed

In this project in the Theoretical and Computational Chemistry Subprogram of the Physical Chemistry Program, Stratt will develop an analytical statistical mechanical method suitable for treating electronic-structure-in-condensed-phase problems. Between the well-studied extremes of the electronic structure of small molecules and the band structure of pure crystalline solids, lie a large number of chemical systems for which the electronic properties can only be understood in terms of the richness of behavior possible for a condensed phase. Examples of this diversity range from solvent-induced spectral shifts to the phase transitions observed in crystals of mixed-valence complexes; from the metal-insulator transitions of simple expanded liquid metals to the wide variety of liquid structures and electronic characteristics seen in liquid semiconductors. With the aid of newly developed path integral methods and analytical liquid theories, models for each of these highly quantum mechanical problems can be formulated and solved as if they were exercises in classical statistical mechanics. Theplan is to use the insights so derived to enable a rethinking of current gas-phase-based attitudes towards intermolecular interactions and the macroscopic phenomena they can lead to.

在这个理论与计算化学的项目中， 物理化学计划的子程序，斯特拉特将 开发一种分析统计力学方法， 用于处理凝聚相中的电子结构问题。 在电子结构的两个极端之间 和纯晶体的能带结构 固体，存在大量的化学系统， 电子性质只能从 凝聚相可能的丰富行为。 示例 这种多样性的范围从溶剂引起的光谱位移， 混合价态晶体中观察到的相变 复合物;从简单的金属-绝缘体转变 扩展液态金属到各种各样的液态结构 和液态半导体中的电子特性。 借助新近发展的路径积分方法， 分析液体理论，模型，为每一个这些高度 量子力学问题可以用公式表示并解决， 它们是经典统计力学的练习。 该计划是利用由此得出的见解， 重新思考当前基于气相的态度， 分子间的相互作用和宏观现象， 会导致什么