Unravelling photochemical mechanisms with computational methods

Abstract

Tully’s Surface hopping (SH) method has become very popular for the study of non-adiabatic dynamics in the excited states.[1] In this talk, I will showcase several applications of SH in the area of photochemistry considering two mechanisms in the excited states: photo-dissociation and proton transfer.[2-4] Practical aspects of these simulations and their implementation in the Newton-X platform[5] will be discussed with particular focus on the appropriate selection of the electronic structure method.

Presentation slides

pdfWinterschool 2016 presentation slides (PDF) - R. Crespo-Otero - 3 MB

pptxWinterschool 2016 presentation slides (Powerpoint)- R. Crespo-Otero - 28 MB

References

1. J. C. Tully, J. Chem. Phys., 1990, 93, 1061.

2. R. Crespo-Otero, N. Kungwan and M. Barbatti, Chem. Sci., 2015, 6, 5762–5767.

3. R. Crespo-Otero, A. Mardykov, E. Sanchez-Garcia, W. Sander and M. Barbatti, Phys. Chem. Chem. Phys., 2014, 16, 18877.

4. R. Crespo-Otero, A. Mardyukov, E. Sanchez-Garcia, M. Barbatti and W. Sander, ChemPhysChem, 2013, 14, 827–36.

5. M. Barbatti, G. Granucci, M. Ruckenbauer, F. Plasser, R. Crespo-Otero, J. Pittner, M. Persico and H. Lischka, NEWTON-X: a package for Newtonian dynamics close to the crossing seam, 2013, http://www.newtonx.org.