Heidelberg 2015 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 8: Theory: Quantum Chemistry

MO 8.5: Vortrag

Dienstag, 24. März 2015, 12:15–12:30, PH/HS1

Electronic structure calculations of multiple core hole states in moleculesYajiang Hao1,2, •Ludger Inhester2, Sang-Kil Son2, and Robin Santra2,31CFEL, Desy, Hamburg — 2USTB, Beijing, China — 3Fachbereich Physik, Universität Hamburg

Newly available x-ray light sources such as X-ray Free Electron Lasers allow one to study highly excited electronic states with one or several core vacancies. These states may appear with significant probability if a sample is exposed to highly intense x-ray radiation and, they may, thus, crucially determine the evolution of radiation damage[1]. Further, spectroscopy of multiple core hole states is of great relevance, because the associated strong chemical shifts reveal detailed information on the surrounding chemical environment[2,3].

For the theoretical modelling of these states a relative large basis set is required to capture the strong electronic relaxation effects upon core ionization. We present a new scheme for the electronic structure calculation of these states based on basis functions obtained by previous atomic Hartree-Fock-Slater calculations[3]. Results are shown for all combinations of core vacancies in the carbon monoxide molecule. By using basis functions adapted to the respective core vacancy states, we show that the number of the basis functions can be reduced while achieving results of similar quality. This reduction makes calculations of multiple core hole states also in larger molecules feasible.

[1] Young et al. Nature 466, 56 (2010) [2] Cederbaum et al. JCP 85, 6513 (1986) [3] Berrah et al. PNAS 108, 16912 (2011) [4] Son et al. PRA 83, 033402 (2011)

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