Enrico Tapavicza, CSU Long Beach
Abstract:
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.
PDF Flyer: enrico_tapavicza_chemistry_flyer.pdf
