A Theoretical Investigation of Molecular Excited States

在理论和计算程序中获得了这笔赠款， 化学系，凯夫教授将涉及 他在RUI学院的本科生表演 计算分子的性质如何变化， 它们通过与紫外光的相互作用而被激发。 两种新开发的相关方法将用于 计算激发能和势能曲线， 各种系统，其中零阶的显著混合 在激发态遇到的状态。 三类 系统将被研究：里德堡态的homopoly和 杂原子双原子分子;电子反应 与原子和分子伴侣的激发锌;和多烯 阳离子和环状共轭物质。 进行比较时 激发态组态相互作用处理之间 以及两种新的相关方法。

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.