Atoms, Molecules and Clusters

原子、分子和团簇

• 批准号: 9120891
• 负责人: R. Stephen Berry
• 金额: $ 44万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-03-15 至 1995-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9120891&HistoricalAwards=false
• 关键词: Atoms; Molecules; Clusters

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.

理论与计算化学专业 化学部正在支持一项研究计划， R教授芝加哥大学的斯蒂芬·贝里说， 研究了几个相关的话题。 一个目标是 团簇动力学的阐明，特别是相 团簇的变化及其与体相的关系 过渡。 一个相关的主题涉及表面融化和 烧结分析理论的发展， 晶界消失的量化模型 在烧结过程中。 第三个方面涉及计算 小的多原子分子的旋转振动能级。 %%% 由数十到数千个原子组成的小团簇提供了一种 分离分子之间的中间体， 被化学家广泛研究， 问题，它呈现出许多复杂的特征。 的工作 贝里教授主要研究这种中间体 以学习为基本目标的组织规模 这些原则将在宏观应用中有用， 散装材料。