Excited States and Photodynamics Simulations

Prof. Dr. Mario Barbatti

Sep 2010 - Sep 2017

Mario Barbatti became Professor at the Institut de Chimie Radicalaire of Aix-Marseille Université in November 2015. Information on his current research is available here. This web page documents the activities of his group at the Max-Planck-Institut für Kohlenforschung (until 2015).

The Born-Oppenheimer approximation is the most fundamental hypothesis in chemistry. On it rests our chemical intuition about molecular structure. In many situations, however, when the molecular system owns enough energy to explore unusual regions of the configuration space, the Born-Oppenheimer approximation may fail. In such regions, the adiabatic surface driving the time evolution of the system branches and the nuclear wavepacket will split among a manifold of states.

The occurrence of these nonadiabatic effects is not only common for a large number of problems, ranging from collision reactions to photochemistry, but it is the basis for key biochemical phenomena, such as light detection and the photostability of the genetic code.

The research in Barbatti's group is mainly focused on nonadiabatic processes that occur after molecular photoexcitation. These investigations are carried out by quantum-chemical calculations and excited-state dynamics simulations. Besides direct applications, the group also works on methodological developments, such as those included in the NEWTON-X program.

Research Topics:

Spectrum Simulations

Our group has investigated the UV and visible spectrum of a number of molecules. The simulations are performed with a semiclassical method, which allows obtaining absorption cross section in absolute units and includes vibronic couplings. [more]

Simulation Methods

The theoretical treatment of the time-dependent nonadiabatic phenomena for molecular systems is a formidable challenge in many levels, from the description of the excited states to the time propagation of their properties. Given that the full quantum mechanical solution of such problems for large molecules is out of question, several semiclassical approaches have been developed in the last half century to tackle the problem. [more]

Ultrafast and Nonadiabatic Phenomena

The group interest focuses on ultrafast and nonadiabatic processes, including: Internal conversion Excited-state intramolecular proton transfer Vibrational relaxation [more]