A screened static-exchange potential for core electron excitations (Articolo in rivista)

Type
Label
  • A screened static-exchange potential for core electron excitations (Articolo in rivista) (literal)
Anno
  • 2001-01-01T00:00:00+01:00 (literal)
Alternative label
  • V. Carravetta, O. Plashkevych and Hans Agren (2001)
    A screened static-exchange potential for core electron excitations
    in Chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • V. Carravetta, O. Plashkevych and Hans Agren (literal)
Pagina inizio
  • 231 (literal)
Pagina fine
  • 242 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 263 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Titolo
  • A screened static-exchange potential for core electron excitations (literal)
Abstract
  • We explore the use of a screened potential for static exchange calculations of core electron excitations, and to which extent this potential can relieve the main limitation of the static exchange method, namely the non-account of the residual screening in the presence of the excited electron. The screened potential is obtained by projecting the target state on a set of polarized orbitals, giving origin to a fully screened potential. Applications are presented and discussed for X-ray absorption spectra of a set of molecules of different size and type. It is found that with the little extra computational effort using the screened potential, the low-energy part of the spectra is generally improved, while the error in the term values are roughly of equal magnitude but of different sign compared to the normal static-exchange calculation. Various aspects of the screened and un-screened static-exchange approximations are analyzed in comparison with other techniques. (literal)
Prodotto di
Autore CNR
Insieme di parole chiave

Incoming links:


Prodotto
Autore CNR di
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
Insieme di parole chiave di
data.CNR.it