Ab initio molecular dynamics with non-adiabatic and spin-orbit effects applied to time-dependent fluorescence

Grant Agency
Grant Agency of the Czech Republic
Development and Application of Quantum Chemical Methods
Year from
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Abstract: The aim of this project is to develop, assess, and apply molecular dynamics (MD) methods suitable for interpretation and simulation of time-dependent
fluorescence spectra. For this purpose we plan to approximately include non-adiabatic and spin-orbit eects to MD with surface hopping or local diabatization techniques.
We have studied non-adiabatic efects in a previous project, now we plan mainly to apply the non-adiabatic MD also to complex systems employing the QM/MM technique. Finding a computationally tractable approximation for spin-orbit eects in MD will be more dificult, since this topic is not much covered in the literature yet. These effects are certainly very important in many photochemical processes, in particular they for the basis of one fluorescence quenching mechanism. We plan to test the developed methods first
on small molecules, where a comparison with more rigorous treatments is available, then we would like to apply them to study fluorescence probes in biological membrane models and compare our results with the available experimental data.