Comment on "State-dependent electron delocalization dynamics at the solute-solvent interface: soft-x-ray absorption spectroscopy and ab initio calculations".

نویسندگان

  • R J Green
  • D Peak
  • A J Achkar
  • J S Tse
  • A Moewes
  • D G Hawthorn
  • T Z Regier
چکیده

The crucial role of state-dependent fluorescence yield was established previously [2-4]. Ab initio RAS-SCF approaches for transition-metal L-edge spectroscopy have been reported before [5, 6] and it was established that the state-dependence fluorescence yield for aqueous Cr arises from local atomic effects [4]. In contrast to the assertions in [1] that the analysis in [4] is mostly based on semiempirical simulations of spectral line shapes, we note that the same kind of ab initio quantumchemistry model was employed as in [1]. Furthermore, rigorous ab initio calculations of the fluorescence pathways are missing in [1] although they were shown to be essential for a correct interpretation of the fluorescence-yield x-ray spectra [4].

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عنوان ژورنال:
  • Physical review letters

دوره 112 12  شماره 

صفحات  -

تاریخ انتشار 2014