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Excited states and photodynamics simulations

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.

Mario Barbatti

Dr. Mario Barbatti

since 2010
Group leader at the Max Planck Institute für Kohlenforschung
Habilitation University of Vienna
Post-Doc University of Vienna (H. Lischka)
Post-Doc Federal University of Rio de Janeiro (C. E. Bielschowsky)
PhD degree (G. Jalbert)
Master degree (N. V. de Castro Faria)
Physics studies, Federal University of Rio de Janeiro
Born in Petropolis/Brasil

N. Kungwan, R. Daengngern, T. Piansawan, S. Hannongbua, and M. Barbatti, Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol; Theor. Chem. Acc. 132, 1397 (2013).

D. Asturiol and M. Barbatti, Electronic states of porphycene-O2 complex and photoinduced singlet O2 production; J. Chem. Phys 139, 074307 (2013).

B. Sellner, M. Barbatti, T. Müller, W. Domcked, and H. Lischka, Ultrafast Nonadiabatic Dynamics of Ethylene Including Rydberg States; Mol. Phys. 111, 2439 (2013).

M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico, and H. Lischka NEWTON-X: a surface-hopping program for nonadiabatic molecular dynamics; WIREs: Comp. Mol. Sci. (2013).

E. Boulanger, A. Anoop, D. Nachtigallova, W. Thiel, and M. Barbatti, Photochemical Steps in Prebiotic Synthesis of Purine Precursors from HCN; Angew. Chem. Int. Ed. 52, 8000 (2013).

R. Daengngern, K. Kerdpol, N. Kungwan, Supa Hannongbua, and M. Barbatti, Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water-methanol and methanol; J. Photochem. Photobiol. A 266, 28 (2013). doi:10.1016/j.jphotochem.2013.05.012

M. Ruckenbauer, M. Barbatti, T. Müller, and H. Lischka, Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment; J. Phys. Chem. A 117, 2790 (2013). doi:10.1021/jp400401f

K. Sen, R. Crespo-Otero, O. Weingart, W. Thiel, and M. Barbatti, Interfacial states in donor-acceptor organic heterojunctions: computational insights into thiophene-oligomer/fullerene junctions; J. Chem. Theory Comput. 9, 533 (2013).

R. Crespo-Otero, A. Mardyukov, E. Sanchez-Garcia, M. Barbatti, and W. Sander, Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatics Dynamics; ChemPhysChem. 14, 827 (2013).


P. G. Szalay, A. J. A. Aquino, M. Barbatti, H. Lischka, Theoretical study of the excitation spectrum of azomethane; Chem. Phys. 380, 9 (2011).

J. J. Szymczak, M. Barbatti, and H. Lischka, Influence of the active space on CASSCF nonadiabatic dynamics simulations; Int. J. Quantum. Chem. 111, 3307 (2011).
doi: 10.1002/qua.22978

M. Barbatti, J. J. Szymczak, A. J. A. Aquino, D. Nachtigallova, and H. Lischka, The decay mechanism of photo-excited guanine - a nonadiabatic dynamics study; J. Chem. Phys. 134, 014304 (2011).

R. Daengngern, N. Kungwan, P. Wolschann, A. J. A. Aquino, H. Lischka, M. Barbatti, Excited-State Intermolecular Proton Transfer Reactions of 7-Azaindole(MeOH)n (n=1-3) Clusters in the Gas Phase: On-the-fly Dynamics Simulation; J. Phys. Chem. A 115, 14129 (2011).

I. Borges Jr., M. Barbatti, A. J. A. Aquino, H. Lischka, Electronic spectra of nitroethylene; Int. J. Quantum. Chem. 112, 1225 (2011).

R. Crespo-Otero, M. Barbatti, H. Yu, N. L. Evans, S. Ullrich, The ultrafast dynamics of UV-excited imidazole; ChemPhysChem. 12, 3365 (2011). 

M. Barbatti, A. J. A. Aquino, J. J. Szymczak, D. Nachtigallova, and H. Lischka, Photodynamical Simulations of Cytosine: Characterization of the Ultra Fast Bi-Exponential UV Deactivation; Phys. Chem. Chem. Phys. 13, 6145 (2011).

M. Barbatti, The role of tautomers in the UV absorption of urocanic acid; Phys. Chem. Chem. Phys. 13, 4686 (2011).

M. Barbatti, Nonadiabatic dynamics with trajectory surface hopping; WIREs: Comp. Mol. Sci. 1, 620 (2011).

R. Crespo-Otero and M. Barbatti, Cr(CO)6 photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation; J. Chem. Phys. 134, 164305 (2011).

D. Nachtigallova, A. J. A. Aquino, J. J Szymczak, M. Barbatti, P. Hobza, and H. Lischka, Non-Adiabatic Dynamics of Uracil: Population Split Among Different Decay Mechanisms; J. Phys. Chem. A 115, 5247 (2011).

M. Pederzoli, J. Pittner, M. Barbatti, and H. Lischka, A non-adiabatic molecular dynamics study of the cis -trans isomerization of azobenzene excited to the S1 state; J. Phys. Chem. A 115, 11136 (2011).

M. Barbatti and S. Ullrich, Ionization potentials of adenine along the internal conversion pathways; Phys. Chem. Chem. Phys. 13, 15492 (2011).


Research Topics

Ultrafast and nonadiabatic phenomena
Ultrafast and nonadiabatic phenomena

Ultrafast and nonadiabatic phenomena

The group interest focuses on ultrafast and nonadiabatic processes, including:

  • Internal conversion
  • Excited-state intramolecular proton transfer
  • Vibrational relaxation

Systems of interest include:

  • Conjugated molecules
  • Aromatic systems
  • Organometallic compounds

As an example of application, with our collaborators in Vienna and in Prague, we have recently completed a comprehensive investigation of the ultrafast processes occurring in all five nucleobases composing DNA and RNA.

Spectrum simulations
Spectrum simulations

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.

In a recent investigation, we have used this methodology to show how the anomalous photophysics of urocanic acid, one of the main UV absorbers in our skin, can be explained by tautomeric effects.

Simulation methods
Simulation methods

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.

Our group dedicates to the development of tools for excited-state research, including nonadiabatic dynamics and spectrum simulations. In particular, we are among the main developers of the NEWTON-X program for surface hopping simulations.





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