Atomic/Molecular Species Coupled to Solids and Rare Gas Clusters

有了化学系理论和计算计划的这笔赠款，乔治教授将对耦合到主体基质的原子和分子的基本激发进行理论研究，主体基质可以是固体或团簇。这项工作对于理解在这一领域收集的重要实验数据至关重要。将发展一种形式理论来描述分子激基络合物的动力学，该分子激基络合物与固体基质的基本激发相耦合，即声子等准粒子。这一理论将包括电子-声子相互作用和声子移位电子态之间的自发辐射效应。一种称为离子体系中硅原子(DIIS)方法的半经验方法将被用来研究含有氢和/或卤素物种的中性和正电稀有气体团簇的结构。将特别注意Ar团簇的情况。这项研究还将涉及激发态和基电子态的计算。

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.