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: 8922288
• 负责人: John Ho
• 金额: $ 3.65万
• 依托单位: SUNY at Buffalo
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-06-01 至 1991-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8922288&HistoricalAwards=false
• 关键词: Atomic; Molecular; Species; Coupled; Solids

In this project in the Theoretical and Computational program of the Chemistry Division, Professor George will study the manner in which molecules adhere to, interact with, and move around on solids or molecular clusters. Theoretical studies will be performed on atoms and molecules coupled to a host matrix (either a solid or a cluster). A formal theory will be developed to describe the dynamics of molecular exciplexes coupled to elementary excitations of a solid matrix. This theory will incorporate electron-phonon interactions and the effects of spontaneous emission between phonon-shifted electronic states. A semi-empirical approach, the 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 clusters.

在化学系理论和计算项目的这个项目中，乔治教授将研究分子在固体或分子簇上粘附、相互作用和移动的方式。 理论研究将对耦合到主体基质（固体或簇）的原子和分子进行。 将开发一种正式的理论来描述与固体基质的基本激发耦合的分子激基复合物的动力学。 该理论将结合电子-声子相互作用以及声子位移电子态之间自发发射的影响。 半经验方法 DIIS 方法将用于研究含有氢和/或卤素物质的中性和带正电的稀有气体团簇的结构。 将特别关注氩团簇的情况。