Heat, photons, and electrons  provide different routes to initiate chemical reactions. We are interested in photon- and electron-driven processes, which often  occur on excited states and involve nonadiabatic events. In order to describe these events we need accurate description of the potential energy surfaces  of several electronic states and the nonadiabatic couplings between them. There has been great progress in the theoretical description of photon-driven processes. Electron-driven processes, on the other hand, are  less well-understood, despite the fact that electrons are ubiquitous in nature, and electron-induced reactions are essential in biology and chemistry, as well as in technology.  A major problem with electron-driven processes is that the states created when an electron is attached to a molecular system are often metastable  and can lose the electron fast via autodetachment,  so one has to treat them properly as resonances. Since resonances  are not bound states, conventional quantum chemical methods cannot be applied, and several approaches have been developed to treat this problem. This talk will describe recent attempts by our group to describe resonances using modified electronic structure methods and apply them to processes involving nonadiabatic events, such as dissociative electron attachment in nucleobases. <br/>

Theoretical description of nonadiabatic events in photon and electron driven processes

256th National Meeting (2018)

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