Research report 2010 - Max-Planck-Institut für Kohlenforschung
Electronically excited states – a challenge for theory
Authors
Thiel, Walter
Departments
Abteilung Theorie (Prof. Dr. Walter Thiel)
Max-Planck-Institut für Kohlenforschung, Mülheim
Max-Planck-Institut für Kohlenforschung, Mülheim
Summary
The article first describes the challenges in the theoretical modelling of electronically excited states and then provides a brief overview over the available computational methods. In a case study, quantum-chemical calculations and surface-hopping dynamics simulations are presented for adenine in the gas phase, in aqueous solution, and in DNA oligomers. These computations give detailed mechanistic insight into the ultrafast processes after photoexcitation and thus contribute to a better understanding of the photostability of DNA.