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

化学系的理论与计算化学项目支持俄克拉荷马州立大学Lionel Raff对基质隔离条件下化学过程的理论研究。研究包括反应动力学，能量转移，迁移率，以及氟，氧，氢，氘和氚原子在氩，氪和氙基质中的扩散。此外，正在研究氟和氯对乙烯的加成反应和溴化氢对乙炔的加成反应以及随后的消除反应。把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性质。这项研究包括对这种反应的动力学以及这种条件下的分子迁移率和能量转移的理论研究。

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.