Atoms and Clusters

芝加哥大学化学系的 R. Stephen Berry 教授得到了 NSF 理论和计算化学项目的资助，用于原子和分子簇的理论研究。该资助支持的工作分为四组相关主题：（1）原子和分子簇的动力学性质，重点是结构相。 (2)团簇的混沌和遍历行为。 (3)团簇势能面形貌与特殊团簇结构形成的关系。具有特殊意义的是团簇烧结的研究。 最后，（4）原子和分子中的电子相关性，具体包括3价电子和4价电子原子的研究。 一个无处不在的主题是理论研究与实验研究直接相关。 团簇是一种特殊且独特的物质形式，它位于一个极端的孤立原子和分子与另一个极端的固态之间。虽然集群的属性本身很重要，但它们也很重要，因为它们弥合了这两个极端。 该拨款支持的集群工作的长期目标是了解集群属性如何确定并最终与批量属性合并。支持的工作将分析理论、计算和计算机模拟集成到一种具有三个主要目标的方法中：（1）加深对物质常见属性的理解； （2）在团簇和纳米级粒子尺度上识别物质特有的新特性； (3)激发新的实验。

Professor R. Stephen Berry at the Department of Chemistry, University of Chicago, is supported by a grant from the Theoretical and Computational Chemistry Program at NSF for theoretical studies of atomic and molecular clusters. The work supported by this grant falls into four groups of related topics: (1) The dynamical properties of atomic and molecular clusters with emphasis on structural phases. (2) The chaotic and ergotic behavior of clusters. (3) The relationship between the topography of cluster potential energy surfaces and the formation of special cluster structures. Of special significance is the study of cluster sintering. Finally, (4) electron correlation in atoms and molecules, specifically including the study of 3 and 4 valence electron atoms. An omnipresent theme is that the theoretical studies are directly related to experimental studies. Clusters are special and unique forms of matter which lie between isolated atoms and molecules at one extreme and the solid state at the other extreme. While the properties of clusters are important for their own sake, they are also important because they bridge these two extremes. A long term objective of the cluster work which this grant supports is to understand how cluster properties determine, and ultimately merge with, bulk properties. The supported work integrates analytic theory, computation, and computer simulation into an approach with three primary goals: (1) deepening the understanding of commonplace properties of matter; (2) identifying new properties specific to matter at the scale of clusters and nanoscale particles; and (3) stimulating new experiments.