A comparison between theoretical and experimental results for the photoelectron intensity and circular dichroism is reported for the valence electron states of the metal complex D-Cobalt(III) tris-acetylacetonate. The measured intensities of the valence features and their dichroic behaviour are reproduced in the time dependent density functional theory (TDDFT) framework. The satisfactory agreement between theoretical and experimental results in the photon energy range 15–29 eV proves that the TDDFT procedure is suitable for describing electronic processes and circular dichroism.

Photoelectron spectroscopy and circular dichroism of a chiral metal–organic complex

STENER, MAURO;DECLEVA, PIETRO;
2013

Abstract

A comparison between theoretical and experimental results for the photoelectron intensity and circular dichroism is reported for the valence electron states of the metal complex D-Cobalt(III) tris-acetylacetonate. The measured intensities of the valence features and their dichroic behaviour are reproduced in the time dependent density functional theory (TDDFT) framework. The satisfactory agreement between theoretical and experimental results in the photon energy range 15–29 eV proves that the TDDFT procedure is suitable for describing electronic processes and circular dichroism.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11368/2702436
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