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.