Erlangen 2018 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 20: Resonant Energy Transfer and Interatomic Coulombic Decay I

MO 20.4: Vortrag

Donnerstag, 8. März 2018, 15:00–15:15, PA 1.150

Calculating Interatomic Coulombic Decay Rates from Atomic Data: A case study — •Severin Bang1, Robert Bennett1, and Stefan Yoshi Buhmann1,21University of Freiburg, Germany — 2Freiburg Institute for Advanced Studies (FRIAS), Freiburg, Germany

Interatomic Coulombic decay is an ultra-fast decay process by which energy can be transported between molecules. There are two main approaches to the calculation of the ICD rate, namely ab initio quantum chemistry simulations, or in terms of atomic transitions with their associated photon emission and absorption. In this talk, I will discuss the intricacies of the process by which ICD rates can be calculated from atomic line data. The whole ICD process begins with a donor species being in a excited state, followed by a relaxation and the corresponding photon emission, which in turn ionises an acceptor species.

The ultimate aim of this work is to critically evaluate the ability of currently available spectral line data to give reliable predictions for ICD. Using data from the NIST spectral line database, we will show an example calculation for a neon-argon cluster. We will also point out cases where the data necessary for such investigations is incomplete. For some transitions, no dipole moments are available, and the photoionization cross-section data is very sparse. Finally, we compare our asymptotic ICD rates with those from ab initio approaches, noting that the latter experience difficulties when taking the large-separation limit of initially composite systems.

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