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Химический факультет МГУ

Лаборатория квантовой фотодинамики приглашает на семинар

14 сентября 2018, в 17:00 в препараторской СХА

14 сентября 2018, в 17:00 на химическом факультете МГУ, в препараторской СХА состоится семинар Лаборатории квантовой фотодинамики. На семинаре выступит сотрудник Бостонского университета (США) Ксения Борисовна Бравая. Тема семинара - Chemistry driven by electrons: metastable electronic states and spin-forbidden processes

Electron attachment to molecular systems can drive chemical reactions, involving multiple bond cleavages and molecular building blocks rearrangements. Often, an incoming electron is trapped into a temporary state, metastable with respect to electron ejection but living long enough to cause chemical transformation. These metastable electronic states are ubiquitous in highly energetic environment and play a key role in such processes as plasmonic photocatalysis, radiation damage of biomolecules, and so on. An accurate prediction of the energies and lifetimes of the metastable states is crucial for understanding the mechanisms of electron capture and of the resulting chemical conversions.

In this talk, two new models enabling the description of the energies and lifetimes of the metastable electronic states will be introduced. The models extend highly-accurate multiconfigurational quasidegenerate perturbation theory to metastable electronic states. The methods yield estimates of metastable state parameters at a cost of a single electronic structure calculation. In the second half of the talk I will present the results of recent computational study elucidating the mechanism of peptide bond cleavage by slow electrons. The role of triplet excited states of neutral molecules in electron capture followed by dissociation will be highlighted by considering an example of a series of formamides, the smallest molecules containing amide bond.




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