Intermolecular Interactions and Theories of Clustering

分子间相互作用和聚类理论

• 批准号: 8721467
• 负责人: Clifford Dykstra
• 金额: $ 19.88万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1988
• 资助国家: 美国
• 起止时间: 1988-03-15 至 1991-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8721467&HistoricalAwards=false
• 关键词: Intermolecular; Interactions; Theories; Clustering

This project in the Theoretical and Computational Chemistry Program is concerned with studies of the properties of molecular clusters. Problems to be addressed include clustering around charged centers, at surfaces, in hydrogen bonded complexes, and in matrix isolation. The goal is to provide a unified theoretical framework for description of a wide variety of clustering phenomena. The potential surfaces, forces, and torques that will be used for static and dynamic treatments will be based on high-level electrical interaction analyses, firmly rooted in high-quality electronic structure determinations of the properties of cluster constituents. Methodological developments will involve the quantum chemical treatment of small molecules and the analysis of the interaction potentials in clusters. A key aspect of this work is that it will test the uniform application of interactions ranging from the detailed spectroscopic parameters of hydrogen bonded dimers to the collective level of a hundred or more interacting species.

这个理论与计算化学的项目 该计划涉及的性质的研究， 分子簇 需要解决的问题包括 聚集在氢原子表面的带电中心周围 键合复合物和基质隔离。 目标是 提供了一个统一的理论框架， 各种各样的集群现象。 将使用的潜在表面、力和扭矩 静态和动态治疗将基于高水平 电气相互作用分析，牢牢扎根于高质量 电子结构性质的测定 集群成员 方法上的发展将涉及 小分子的量子化学处理， 团簇相互作用势的分析。 一个关键 这项工作的一个方面是，它将测试制服 应用的互动范围从详细的 氢键二聚体的光谱参数 一个由一百个或更多相互作用的物种组成的集体。