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

理论与计算化学计划 化学部正在支持莱昂内尔拉夫的研究， 俄克拉荷马州州立大学关于 基质隔离条件下的化学过程。 的 研究包括反应动力学，能量转移，迁移率， 以及氟、氧、氢、氘和 氩、氪和氙基质中的氚原子。 此外，氟和氯与氯的加成反应也是可行的。 乙烯和HBr转化为乙炔，随后消除 正在研究反应。 %%% 许多化学反应和光谱性质可以通过 最有效的研究方法是将感兴趣的物种冷冻在 由惰性气体组成的基质。 这项研究涉及一个 对这些反应动力学的理论研究， 以及在这种情况下的分子移动性和能量转移 条件

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.