A Theoretical Investigation of Molecular Excited States

有了化学系理论和计算计划的这笔赠款，Cave教授将让他所在的RUI学院的本科生计算分子在与紫外光相互作用时的性质如何变化。两种新发展的关联方法将被用来计算各种系统的激发能和势能曲线，这些系统在激发态中遇到显著的零级态混合。将研究三类体系：同核和异核双原子分子的里德堡态；电子激发的锌与原子和分子伙伴的反应；以及多烯阳离子和环状共轭物种。对激发态组态相互作用处理和两种新发展的关联方法进行了比较。

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.