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A screened static-e...
A screened static-exchange potential for core electron excitations
- Article/chapterEnglish2001
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Numbers
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LIBRIS-ID:oai:DiVA.org:kth-20312
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-20312URI
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https://doi.org/10.1016/S0301-0104(00)00322-0DOI
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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QC 20100525
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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.
Subject headings and genre
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cross-section calculations
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k-edge spectra
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polyatomic-molecules
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restricted-step
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high-resolution
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oxygen
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o2
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hf
Added entries (persons, corporate bodies, meetings, titles ...)
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Plashkevych, O.
(author)
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Ågren, HansKTH,Bioteknologi(Swepub:kth)u1l2s96v
(author)
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KTHBioteknologi
(creator_code:org_t)
Related titles
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In:Chemical Physics263:03-feb, s. 231-2420301-01041873-4421
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