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- Carravetta, V. (author)
A screened static-exchange potential for core electron excitations
- Article/chapterEnglish2001
Publisher, publication year, extent ...
- 2001
- printrdacarrier
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- LIBRIS-ID:oai:DiVA.org:kth-20312
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-20312URI
- https://doi.org/10.1016/S0301-0104(00)00322-0DOI
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- Language:English
- Summary in:English
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- QC 20100525
- 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
- cross-section calculations
- k-edge spectra
- polyatomic-molecules
- restricted-step
- high-resolution
- oxygen
- o2
- hf
Added entries (persons, corporate bodies, meetings, titles ...)
- Plashkevych, O. (author)
- Ågren, HansKTH,Bioteknologi(Swepub:kth)u1l2s96v (author)
- KTHBioteknologi (creator_code:org_t)
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- In:Chemical Physics263:03-feb, s. 231-2420301-01041873-4421
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