STSM by Ewa Erdmann and Marta Labuda, Gdansk University of Technology (PL) with Manuel Alcamí, Universidad Autonoma de Madrid (ES)
On February 1, 2015 (26 and 6 days)
From POLAND to SPAIN
Fragmentation of furan molecule induced by He2+ collisions
The aim of this project was to determine possible dissociation channels of the He2+ + furan collisional system and gain deeper insight into its fragmentation dynamics. Ion beam cancer therapy and, in general, cancer research, may benefit from these capabilities. Selected case study can serve as a simple model to understand action of the radiation on the biological medium. Furan, a simple organic heterocyclic compound, can be seen as an analogue of the deoxyribose sugar in the DNA helix.
State-of-the-art quantum chemistry methods were merged with suitable numerical tools, allowing for investigation of possible evolution of the system after ion-molecule interaction. We have adopted three different theoretical approaches, which provide complementary information on the fragmentation processes: ADMP, exploration of the potential energy surface and statistical M3C method.
The overall dynamics of the system is dominated by unimolecular opening of the furan ring and hydrogen transfer. The most frequent channel involves production of acetylene by direct C-C cleavage from the furan molecule. The part of the PES corresponding to the unimolecular decomposition leading the most dominant exit channels is presented in Fig.1 (relative energies are given in eV with respect to the optimized geometry of neutral furan including zero point energy corrections).
Carrying out this STSM allowed the applicants to learn and apply different state-of-the-art theoretical techniques and to strengthen the existing scientific network by setting up a new collaboration between two groups within the XLIC action. The results obtained during the visit will be published when all the calculations are finished and will be presented in upcoming international conferences.