Gdansk University of Technology

 Prof. Dr. Jozef E. Sienkiewicz, Marta Labuda, PhD student, Katarzyna Piechowska, PhD student

Narutowicza 11/12, 80-952 Gdańsk, Poland

website: www.mif.pg.gda.pl/kft/

All work is being done with strong cooperation with Dr. M.C. Bacchus-Montabonel (Lyon)

Marta reports:

The subject of my work is concentrated on research problems related to the dynamics of elementary processes in the gas phase. I work on charge transfer problems in ionic and molecular systems, which are an important inelastic collision processes in astrophysical and laboratory plasmas. Recently, I investigated problem of electron capture in collisions of S³⁺ with atomic hydrogen. For my calculations I used the quantum chemistry theoretical methods. Ab-initio potential energy curves and radial coupling matrix elements of the molecular states involved in this collisional system have been determined by means of configuration interaction methods, which are well suited to that calculation. The methodology may be used to describe several states of each spin and spatial symmetry to consistent accuracy, over the required range of internuclear distance R. I investigate also interaction of multicharged ions with biological molecules in relation with the problem of radiation damage in biomolecular systems C^q+ with uracil.

Katarzyna reports:

I'm interested in research problems related to the dynamics of elementary processes in the gas phase. Such elementary steps are also essential for the interpretation of complex mechanisms, either in physics, chemistry and biology. We have thus extended our approach to polyatomic organic molecules. I'm developing approaches for the study of non-adiabatic effects in photodissociation processes. I will have to handle with the difficult problem of conical intersections in the case of vinoxy radical. Conical intersections are interesting, firstly for the simply reason that they exist-between adiabatic surfaces, where we would often expect an avoided crossing. The distortion observed at a conical intersections is a consequence of the Born-Oppenheimer separation. In the case of polyatomic systems, a theoretical treatment using ab initio quantum chemistry methods for the determination of the excited states and couplings involved in the processes and time-dependent collisional approaches may be used with the introduction of the reduced dimensionality approximation. The competitive photodissociation of vinoxy radical is investigated by means of ab initio methods. Quantum dynamics in full dimensionality is prohibitive for this study and a reduced dimensionality method based on constrained Hamiltonians will be used. The vinoxy radical, CH₂CHO, plays an important role in atmospheric photochemical processes and in combustion chemistry, where it is formed as a product in reactions of oxygen atoms with olefins.

COST P9 Workings group(s) of interest: