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The 46-th CMS seminar

Lecture Title "Coupling of environmental and electronic dynamics in excited state relaxation"
Date Wednesday 1 July 2009 15:00
Lecturer Prof. Rossky J. Peter Director, Center for Computational Molecular Sciences Institute for Computational Engineering and Sciences University of Texas at Austin, Austin, TX USA
Place

201 Seminar Room, Main Office Building of IMS
Summary

Practicing chemists routinely employ classical mechanical modeling of molecular systems, supplemented by ground state electronic structure calculations, as a means to elucidate likely chemical structures and mechanisms underlying experimental observation. However, electronic excited state dynamics and the motion of light nuclei in a condensed phase require both a quantum mechanical treatment and an account of the strong coupling between the dynamical evolution of the environment and that of the molecular quantum states.
In this presentation, I will discuss practical theoretical and computational approaches to describing these effects for solvated molecular solutes.
The important role of solvent environmental motions in modulating the molecular electronic energy and the critical role of high frequency molecular vibrational contributions to vibronic relaxation rates will be emphasized. The issues will be illustrated for the hydrated electron and the impact on electronic excited state dynamics will be examined for the excited state electron transfer dynamics i n a solvated protein and an experimentally studied dye, betaine-30.
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