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Mini Symposium : Ionization and ultrafast photoinduced dynamics in molecular systems

Tuesday 12 November 2019 from 12h30 to 16h00

Mini Symposium : Ionization and ultrafast photoinduced dynamics in molecular systems

Theoretical Physical Chemistry, UR MOLSYS, University of Liège

Bldg B6c, room 2.71, Sart-Tilman

 

12:30-14:00 Prof. H. KONO (Tohoku University, Sendai) - Invited Professor of the Faculty of Science, ULiège

Tunnel ionization of molecules in intense laser fields : A new tool to investigate DNA strand breaks

Abstract : I will outline various types of ionization including tunnel ionization and then introduce the experiments of DNA strand breaks induced by hydroxyl radicals generated in intense near-IR fields, which are carried by Deepak Mathur and my colleagues in Japan.
The results of MCTDHF simulations for the tunnel ionization of diatomics are presented together with our effective potential approach. The effective potential theory is developed so that multielectron dynamics is interpreted on the basis of a single electron picture.

 

14:00-14:45 Prof. M. KANNO (Tohoku University, Sendai)

Novel nuclear quantum dynamics methods for tunneling and nonadiabatic transition

Abstract : We have developed a simple time-evolution method for quantum  molecular dynamics, in which the wavefunction is expanded in  terms of time-independent Gaussians placed at von Neumann unit  cells in the phase space. The wavepacket is propagated by solving  the equations of motion for expansion coefficients only and  re-expansion is made when the change in wavefunction exceeds a certain small threshold. Gaussians necessary for representing the  wavefunction are automatically selected merely by adding new Gaussians to or subtracting Gaussians from the basis set. We will  present the results of applications to model tunneling systems and on-the-fly quantum dynamics simulations of small molecules. We will also explain our novel surface hopping method for nonadiabatic molecular dynamics, which is free from the calculation of nonadiabatic couplings with high computational costs and thereby applicable to large complex systems.

 

14:45-15:30 Dr. K. KOMAROVA (Hebrew University, Jerusalem)

Nuclear quantum effects in non adiabatic dynamics : simple illustration of the ultrafast pumped N2

Abstract : We discuss two types of non-adiabatic events: unistate – transfer of population from the wave packet on one electronic state to another, and bistate – when there is effective transfer between coherently pumped wavepackets on two different electronic states. Using quantum dynamics simulations in N2 we show that the large isotope effect in the bistate population transfer is controlled by a mass dependent constructive interference between the two wave packets.

 

Last update by EDT CHIM on Tuesday 29 October 2019