A theoretical study of the L3 pre-edge XAS in Cu(II) complexes.

نویسندگان

  • G Mangione
  • M Sambi
  • M V Nardi
  • M Casarin
چکیده

L2,3 spectra of Cu(II) complexes have been simulated by means of time dependent DFT. Besides the agreement between theory and experiment, the adopted approach provided further insights into the use of the Cu(II) L3-edge intensity and position to investigate the Cu-ligand symmetry-restricted covalency and the ligand-field strength.

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عنوان ژورنال:
  • Physical chemistry chemical physics : PCCP

دوره 16 37  شماره 

صفحات  -

تاریخ انتشار 2014