Atomic/Molecular Species Coupled to Solids and Rare Gas Clusters

在化学系理论与计算专业的这个项目中，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。理论研究将在原子和分子耦合到宿主矩阵（固体或簇）上进行。将发展一种形式理论来描述与固体矩阵的初等激发耦合的分子杂合体动力学。该理论将纳入电子-声子相互作用和声子位移电子态之间自发发射的影响。一种半经验方法，DIIS方法，将用于研究含有氢和/或卤素的中性和带正电的稀有气团的结构。我们将特别注意氩气团簇的情况。

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.