dc.contributor.author
Grell, Gilbert
dc.contributor.author
Bokarev, Sergey I.
dc.contributor.author
Winter, Bernd
dc.contributor.author
Seidel, Robert
dc.contributor.author
Aziz, Emad F.
dc.contributor.author
Aziz, Saadullah G.
dc.contributor.author
Kühn, Oliver
dc.date.accessioned
2018-06-08T04:11:13Z
dc.date.available
2016-02-11
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/16762
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-20943
dc.description.abstract
X-ray photoelectron spectra provide a wealth of information on the electronic
structure. The extraction of molecular details requires adequate theoretical
methods, which in case of transition metal complexes has to account for
effects due to the multi-configurational and spin-mixed nature of the many-
electron wave function. Here, the restricted active space self-consistent
field method including spin-orbit coupling is used to cope with this challenge
and to calculate valence- and core-level photoelectron spectra. The
intensities are estimated within the frameworks of the Dyson orbital formalism
and the sudden approximation. Thereby, we utilize an efficient computational
algorithm that is based on a biorthonormal basis transformation. The approach
is applied to the valence photoionization of the gas phase water molecule and
to the core ionization spectrum of the [Fe(H2O)6]2+ complex. The results show
good agreement with the experimental data obtained in this work, whereas the
sudden approximation demonstrates distinct deviations from experiments.
en
dc.rights.uri
http://publishing.aip.org/authors/web-posting-guidelines
dc.subject
Wave functions
dc.subject
Self organized systems
dc.subject
X-ray absorption spectra
dc.subject
X-ray spectroscopy
dc.subject.ddc
500 Naturwissenschaften und Mathematik::530 Physik
dc.title
Multi-reference approach to the calculation of photoelectron spectra including
spin-orbit coupling
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation
The Journal of Chemical Physics. - 143 (2015), 7, Artikel Nr. 074104
dc.identifier.sepid
48457
dcterms.bibliographicCitation.doi
10.1063/1.4928511
dcterms.bibliographicCitation.url
http://dx.doi.org/10.1063/1.4928511
refubium.affiliation
Physik
de
refubium.affiliation.other
Institut für Experimentalphysik
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refubium.mycore.fudocsId
FUDOCS_document_000000023876
refubium.resourceType.isindependentpub
no
refubium.mycore.derivateId
FUDOCS_derivate_000000005968
dcterms.accessRights.openaire
open access
dc.relation.hascorrection
https://refubium.fu-berlin.de/handle/fub188/15574
dcterms.isPartOf.issn
0021-9606