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Theoretical Study of Molecular Ions and Clusters

分子离子和团簇的理论研究

基本信息

批准号：
9121306
负责人：
Kenneth Jordan
金额：
$ 29.11万
依托单位：
University of Pittsburgh
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：
1992-02-01 至 1995-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9121306&HistoricalAwards=false
关键词：
Theoretical Study Molecular Ions Clusters

项目摘要

The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting a research project by Kenneth Jordan in which he is investigating the properties of small ionized clusters. The work places special emphasis on problems of charge localization in clusters, the characterization of temporary anions of clusters, the interaction between weakly coupled chromophores, and the computer simulation of cluster properties. Effort is divided between the development and refinement of new techniques and use of the methods in applications to chemically important systems. The sphere approach used for stabilization calculations on temporary anions is being pursued and effort made to improve the efficiency of the jump-walk/multiple histogram method for Monte Carlo simulations. The latter is to be used to study "solid-liquid" melting transitions in small water clusters. %%% Theoretical chemists have made great progress in understanding and predicting the properties of matter in the gas phase, but have much more difficulty with solids. One approach to the problem is to examine small clusters of molecules in which the intermolecular forces responsible for holding a solid together are manifested in a system with a relatively small number of particles. This project is developing computational methods for investigating such clusters, with special emphasis on electrically charged clusters.

化学部的理论和计算化学项目正在支持肯尼思乔丹的一个研究项目，他正在研究小电离团簇的性质。该工作特别强调团簇中的电荷定位问题、团簇临时阴离子的表征、弱耦合发色团之间的相互作用以及团簇性质的计算机模拟。努力分为新技术的开发和完善以及将这些方法应用于重要的化学系统。目前正在研究用于临时阴离子稳定性计算的球体方法，并努力提高蒙特卡罗模拟的跳跃游走/多重直方图方法的效率。后者将用于研究小水簇中的“固-液”熔化转变。 %%% 理论化学家在理解和预测气相物质的性质方面取得了巨大进展，但在固体方面却遇到了更多困难。解决这个问题的一种方法是检查小分子簇，其中负责将固体保持在一起的分子间力在具有相对少量颗粒的系统中表现出来。该项目正在开发用于研究此类簇的计算方法，特别关注带电簇。