Journal Title
Title of Journal: Rend Fis Acc Lincei
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Abbravation: Rendiconti Lincei
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Authors: D Catone S Turchini M Stener P Decleva G Contini T Prosperi V Feyer K C Prince N Zema
Publish Date: 2013/07/09
Volume: 24, Issue: 3, Pages: 269-275
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 ΔCobaltIII trisacetylacetonate 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 dichroismThis work has been supported by grants from MIUR Programmi di Ricerca di Interesse Nazionale PRIN of Italy A generous CINECA ISCRA B HP10BFIMTY grant for computer time on the IBM SP6 of CINECA Bologna Italy is gratefully acknowledged The work is also partially supported by the MIUR PRIN 2009W2W4YF Thanks are due also to Dr F Cattaruzza for the resolution of the racemic Coacac3 molecule
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