Atomic/Molecular Species Coupled to Solids and Rare Gas Clusters

与固体和稀有气体团簇耦合的原子/分子物质

• 批准号: 9016789
• 负责人: Thomas George
• 金额: $ 3万
• 依托单位: SUNY at Buffalo
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-12-15 至 1991-08-01
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9016789&HistoricalAwards=false
• 关键词: Atomic; Molecular; Species; Coupled; Solids

With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor George will perform theoretical studies of the elementary excitations of atoms and molecules coupled to a host matrix, which is either a solid or a cluster. This work is critical in understanding the important experimental data gathered in this area. A formal theory will be developed to describe the dynamics of molecular exciplexes coupled to elementary excitations of a solid matrix; i.e., quasiparticles such as phonons. This theory will incorporate electron-phonon interactions and the effects of spontaneous emission between phonon-shifted electronic states. A semiempirical approach called the diatomics-in-ionic-systems (DIIS) method will be used to study the structure of neutral and positively charged rare gas clusters containing hydrogen and/or halogen species. Special attention will be given to the case of argon cluster. This study will also involve the calculation of excited as well as the ground electronic states.

在理论和计算程序中获得了这笔赠款， 在化学系，乔治教授将表演 原子元激发的理论研究， 分子偶联到主体基质，所述主体基质是固体或 一个集群。这项工作对于理解 收集了该领域的重要实验数据。 将开发一个正式的理论来描述 分子激基复合物耦合到一个 固体基质;即，准粒子，如声子。这一理论 将结合电子-声子相互作用以及 声子位移电子之间的自发辐射 states.一种半经验的方法， 采用离子系统中的化学物质（DIIS）方法进行研究 中性和带正电稀有气体的结构 包含氢和/或卤素物质的簇。特别 将关注氩团簇的情况。这 研究还将涉及计算激发以及 地面电子状态。