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A screened static-exchange potential for core electron excitations
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2001 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 263, no 03-feb, 231-242 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2001. Vol. 263, no 03-feb, 231-242 p.
Keyword [en]
cross-section calculations, k-edge spectra, polyatomic-molecules, restricted-step, high-resolution, oxygen, o2, hf
Identifiers
URN: urn:nbn:se:kth:diva-20312ISI: 000166583000003OAI: oai:DiVA.org:kth-20312DiVA: diva2:339006
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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