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MO: Molekülphysik

MO 24: Theory I

MO 24.5: Vortrag

Samstag, 5. März 2005, 15:00–15:15, HU 2097

Electronic structure and core-hole dynamics of Ozone — •Karoline Wiesner — Center for Computational Science and Engineering, University of California Davis, One Shields Ave, Davis, CA 95616

The electronic structure of the ozone molecule has been studied with spectroscopic techniques and computations, focusing on core-hole states. The electronic configuration and the nuclear dynamics of O₃ have been found to be highly correlated. Effects of this correlation are found in several experiments. In this presentation a few results of that study will be focused on. Core ionization was studied with electron spectroscopy using synchrotron radiation. The induced nuclear dynamics observed are inherently different for ionization of the two sites. Ab-initio MRCI computations of the electronic configurations for the two core-ionized states explain the nuclear dynamics in terms of changes in the orbitals involved in the dominant configurations.Another effect of this correlatation was found in Resonant Auger Spectroscopy (RAE) experiments. A symmetry break in excitation probability was observed. It is explained with vibronic coupling between two core-excited states that leads to localization of the excitation to one of the two chemical bonds. This result verifies the localized picture of core excitation in large molecular systems, even when symmetry-equivalent sites are involed.