Attosecond dynamics of ion-biomolecule collisions by nuclear and electron wavepackets

Objective

The advent of ultrashort pulses produced by free-electron lasers and high harmonic generation has opened up the way to a new chemistry at the femto and attosecond time scales. Processes such as laser induced ionisation and dissociation can now be monitored in real time and can be used to control chemical reactions. However, the dynamics of charge transfer (CT) processes taking place in a collision have never been investigated. ATTONEW aims at analyzing the mechanism of CT during an ion-biomolecule collision in real time for the first time. Novel time-dependent (TD) wavepacket propagation methods will be developed to follow the attosecond nuclear and electron motion involved in the collision. Moreover, we will also explore the possibility of controlling the reaction by preparing electronic wavepackets in the Uracil molecule. The methodology will be applied to the interactions between carbon ions, C2+ and C4+, with the RNA base Uracil. CT in ion-biomolecule systems is interesting since it is responsible for cancer disease and controlled cell killing used in radiotherapy. Such complex systems demand detailed knowledge of the potentials energies and non-adiabatic couplings between the states involved in the process; these will be obtained with high level ab initio multiconfigurational methods. Due to the high energies involved in the collision (keV), the proposed dynamical calculations are memory extensive requiring algorithm parallelization. We propose two different TD scenarios in which wavepackets will be simulated first, in one dimension (assuming a single attack direction), and second, in two dimensions (considering a planar and a perpendicular attack). Combining these two attacks, we will obtain anisotropic features of the global three-dimensional collision process, directly comparable with the experiment. Most importantly, our wavepacket simulations will discover the attosecond time-resolved mechanism of a CT process in an collision of the Cq+ ion with Uracil.

Fields of science (EuroSciVoc)

CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.

• medical and health sciences clinical medicine oncology
• natural sciences biological sciences genetics RNA
• natural sciences chemical sciences
• natural sciences physical sciences optics laser physics

Keywords

Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)

• Attosecond chemistry
• charge transfer process

Programme(s)

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• FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)

Topic(s)

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• PEOPLE-2007-2-1.IEF - Marie Curie Action: "Intra-European Fellowships for Career Development"

Call for proposal

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FP7-PEOPLE-2007-2-1-IEF
See other projects for this call

Funding Scheme

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MC-IEF - Intra-European Fellowships (IEF)

Coordinator