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Theoretical study of energy flow in hydrogen-bonded systems

Objective



Research objectives and content The focus of the proposed work is the study of the high frequency, intramolecular and low frequency, intermolecular modes of hydrogen-bonded clusters (HF dimer, trimer). Classical calculations will be carried out with the aim of understanding the highly non-statistical and mode-specific energy transfer of these complexes in terms of the underlying classical motions. Futhermore, time-dependent quantum mechanical calculations guided by classical objects will be compared with experimental data for high resolution spectroscopy. These calculations will provide a test of the hydrogen-bond surfaces. Larger clusters are less studied and therefore characterization of their potential energy surfaces and analyzing their dynamics will make a major contribution to the study of larger clusters. In order to understand dynamical processes, such as unimolecular energy flow, we will extend and develop theoretical (classical / quantum) techniques.
Training content (objective, benefit and expected impact)
This will give an opportunity for the applicant to pass on the skills acquired at University College London to researchers in her home country. In addition, it will enable the applicant to re-establish herself in the Greek academic community. This will be very helpful for her scientific career.
Links with industry / industrial relevance (22)

Funding Scheme

RGI - Research grants (individual fellowships)

Coordinator

University of Crete
Address
Knossos Avenue
71409 Heraklion
Greece