Heidelberg 2015 – wissenschaftliches Programm
A 24.2: Vortrag
Mittwoch, 25. März 2015, 14:45–15:00, C/kHS
Ultrafast Charge Redistribution in Small Halogenated Hydrocarbon Molecules — •Maximilian Hollstein and Daniela Pfannkuche — Jungiusstraße 9, 20355 Hamburg
We investigate theoretically the ultrafast charge redistribution in small halogenated hydrocarbon molecules following the inner-shell photoionization of a halogene site and the subsequent Auger decay of the induced core hole. By consideration of a truncated time-dependent multi-reference configuration interaction expansion of the dicationic valence wavefunction for a description of the valence electron dynamics, we not only determine final charge distributions but we are also able to estimate the timescale on which the charge redistribution process is completed. For iodomethane (CH3I), we found that charge can be redistributed between two atomic sites (the iodine atom and the carbon atom) within a few hundred attoseconds. However, for diiodomethane (CH2I2), where charge is transferred from one iodine atom to the other iodine atom through an additional atomic site, i.e. the central carbon atom, we found that a complete redistribution occurs on a considerable larger timescale (i.e. 10 - 15 fs). Our calculations suggest that this significant increase is related to a weak coupling of the carbon-iodine bonds within the carbon atom.