A Theoretical Investigation of Molecular Excited States

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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.