Theoretical Investigations of Diffusion, Mobility, and Chemical Reactions in Matrix-Isolated Systems

基质隔离系统中扩散、迁移和化学反应的理论研究

• 批准号: 9211925
• 负责人: Lionel Raff
• 金额: $ 14.99万
• 依托单位: Oklahoma State University
• 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: 1992-09-01 至 1996-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9211925&HistoricalAwards=false
• 关键词: Theoretical; Investigations; Diffusion; Mobility; Chemical

The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting research by Lionel Raff at Oklahoma State University on the theoretical investigation of chemical processes under matrix isolation conditions. The studies include reaction dynamics, energy transfer, mobility, and diffusion of fluorine, oxygen, hydrogen, deuterium, and tritium atoms in matrices of argon, krypton, and xenon. Further, addition reactions of fluorine and chlorine to ethylene and of HBr to acetylene and subsequent elimination reactions are being investigated. %%% Many chemical reactions and spectroscopic properties can be studied most effectively by freezing the species of interest in a matrix consisting of an inert gas. This research involves a theoretical investigation of the dynamics of such reactions as well as molecular mobility and energy transfer under such conditions.

化学系的理论和计算化学项目正在支持俄克拉荷马州立大学莱昂内尔·拉夫（Lionel Raff）关于基质隔离条件下化学过程的理论研究的研究。 这些研究包括氟、氧、氢、氘和氚原子在氩、氪和氙基质中的反应动力学、能量转移、迁移率和扩散。 此外，正在研究氟和氯与乙烯的加成反应以及HBr与乙炔的加成反应以及随后的消除反应。 %%% 通过将感兴趣的物质冷冻在由惰性气体组成的基质中，可以最有效地研究许多化学反应和光谱特性。 这项研究涉及对此类反应动力学以及此类条件下分子迁移率和能量转移的理论研究。