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A screened static-e...
A screened static-exchange potential for core electron excitations
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Carravetta, V. (författare)
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Plashkevych, O. (författare)
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- Ågren, Hans (författare)
- KTH,Bioteknologi
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(creator_code:org_t)
- 2001
- 2001
- Engelska.
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Ingår i: Chemical Physics. - 0301-0104 .- 1873-4421. ; 263:03-feb, s. 231-242
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
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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.
Nyckelord
- cross-section calculations
- k-edge spectra
- polyatomic-molecules
- restricted-step
- high-resolution
- oxygen
- o2
- hf
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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