A Theoretical Investigation of Molecular Excited States

在化学学部理论与计算项目的资助下，Cave教授将与他所在的RUI研究所的本科生一起计算分子在与紫外线相互作用激发时的性质变化。本文将采用两种新开发的相关方法计算激发态中存在明显的零阶态混合的各种系统的激发态能和势能曲线。将研究三类系统：同核和异核双原子分子的里德伯态；电子激发锌与原子和分子伙伴的反应多烯阳离子和环共轭物。将激发态的组态相互作用处理与两种新发展的相关方法进行比较。

With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Cave will involve undergraduates at his RUI institution in performing calculations on how the properties of molecules change when they are excited by interaction with ultraviolet light. Two newly developed correlation methods will be used to calculate excitation energies and potential energy curves for a variety of systems where significant mixing of zeroth order states is encountered in excited states. Three classes of systems will be studied: Rydberg states of homonuclear and heteronuclear diatomic molecules; reactions of electronically excited zinc with atomic and molecular partners; and polyene cations and cyclic conjugated species. Comparison will be made between configuration interaction treatments of excited states and the two newly developed correlation methods.