Enrico Tapavicza, CSU Long Beach
The recent theoretical developments of electronic structure methods for electronically excited states have opened the door for computational chemistry to study photochemical reactions. For instance time-dependent density functional theory (TDDFT) and more accurate approximate coupled cluster methods (CC2) allow to study excited states of large molecular systems. In this talk I will review theoretical developments to study the dynamics of excited state reactions. I will show how we use methods to unravel experimental findings in the photochemistry of vitamin D and atmospheric chemistry. A major focus is set on the simulation of ultrafast pump-probe experiments, and the the prediction of electronic spectra and product quantum yields. Besides gas phase photochemical reactions I will also discuss methods to include the chemical environment of a solvent.
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