Atoms, Molecules and Clusters

化学系的理论与计算化学项目正在支持芝加哥大学R. Stephen Berry教授的一个研究项目，该项目正在调查几个相关的主题。一个目标是阐明团簇的动力学，特别是团簇中的相变及其与体相变的关系。一个相关的主题涉及表面熔化和烧结分析理论的发展，以及烧结过程中晶界消失的可量化模型。第三个领域涉及小多原子分子旋转振动水平的计算。由几十到几千个原子组成的小簇在孤立的分子和具有许多复杂特征的物质的凝聚态之间提供了一种媒介，这些分子已被化学家广泛地研究过。贝里教授的工作主要是研究这种中间规模的组织，目的是学习将在宏观上应用于大块材料的基本原理。

The Theoretical and Computational Chemistry Program in the Chemistry Division is supporting a research program by Professor R. Stephen Berry at the University of Chicago that is investigating several related topics. One goal is the elucidation of the dynamics of clusters, particularly phase changes in clusters and their relationship to bulk phase transitions. A related topic deals with surface melting and the development of an analytic theory of sintering and a quantifiable model for the disappearance of grain boundaries during sintering. A third area concerns computation of rotation-vibration levels of small polyatomic molecules. %%% Small clusters of tens to thousands of atoms provide an intermediate between isolated molecules, which have been extensively studied by chemists, and the condensed states of matter, which present many complicated features. The work of Professor Berry deals mainly with study of this intermediate scale of organization with the goal of learning basic principles that will be useful in macroscopic applications to bulk materials.