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Computational investigations of S-3 structures related to a recent X-ray free electron laser study
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för organisk kemi.ORCID-id: 0000-0001-7787-1881
2017 (engelsk)Inngår i: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 690, s. 172-176Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Recent free-electron laser (X-FEL) studies have suggested S-3 states with many features as expected based on previous model calculations and spectroscopy. However, in one of them there is one dramatic surprise. An hydroxide (at the O6 position) on Mn1 was expected, but this group is missing in that X-FEL structure. It has previously been concluded that the hydroxide, which fills the sixth position of the octahedral coordination of Mn1, is necessary to oxidize this manganese to form the S-3 state. In the present study, S-3 structures without the O6 hydroxide have been investigated. Finally, also some S-2 structures were studied.

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Elsevier, 2017. Vol. 690, s. 172-176
Emneord [en]
Water oxidation, Density functional theory, Cluster model, Size convergence, Accuracy
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Identifikatorer
URN: urn:nbn:se:su:diva-150958DOI: 10.1016/j.cplett.2017.08.050ISI: 000416710500025OAI: oai:DiVA.org:su-150958DiVA, id: diva2:1173554
Forskningsfinansiär
Knut and Alice Wallenberg FoundationSwedish Research CouncilTilgjengelig fra: 2018-01-12 Laget: 2018-01-12 Sist oppdatert: 2022-02-28bibliografisk kontrollert

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Siegbahn, Per E. M.

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