id,collection,dc.contributor.author,dc.date.accessioned,dc.date.available,dc.date.issued,dc.description.abstract[en],dc.format.extent,dc.identifier.uri,dc.language,dc.rights.uri,dc.subject.ddc,dc.subject[en],dc.title,dc.type,dcterms.accessRights.openaire,dcterms.bibliographicCitation.articlenumber,dcterms.bibliographicCitation.doi,dcterms.bibliographicCitation.journaltitle,dcterms.bibliographicCitation.number,dcterms.bibliographicCitation.url,dcterms.bibliographicCitation.volume,dcterms.isPartOf.issn,refubium.affiliation,refubium.affiliation.other,refubium.funding,refubium.resourceType.isindependentpub "80393b0e-ccc6-4155-a236-5e59d2a0a810","fub188/16","Koulentianos, D.||Carniato, S.||Püttner, Ralph||Goldsztejn, G.||Marchenko, T.||Travnikova, O.||Journel, L.||Guillemin, R.||Céolin, D.||Rocco, M. L. M.||Piancastelli, M. N.||Feifel, R.||Simon, M.","2019-04-04T11:54:35Z","2019-04-04T11:54:35Z","2018","Spectra reflecting the formation of single-site double-core-hole pre-edge states involving the N 1s and C 1s core levels of acetonitrile have been recorded by means of high-resolution single-channel photoelectron spectroscopy using hard X-ray excitation. The data are interpreted with the aid of ab initio quantum chemical calculations, which take into account the direct or conjugate nature of this type of electronic states. Furthermore, the photoelectron spectra of N 1s and C 1s singly core-ionized states have been measured. From these spectra, the chemical shift between the two C 1s−1 states is estimated. Finally, by utilizing C 1s single and double core-ionization potentials, initial and final state effects for the two inequivalent carbon atoms have been investigated.","10 S.","https://refubium.fu-berlin.de/handle/fub188/24301||http://dx.doi.org/10.17169/refubium-2073","eng","http://www.fu-berlin.de/sites/refubium/rechtliches/Nutzungsbedingungen","500 Natural sciences and mathematics::530 Physics::539 Modern physics","Hard X-rays||Quantum chemical calculations||Zero point energy||Photoelectron spectroscopy||Photoelectron spectra||Correlation energy","Double-core-hole states in CH3CN: Pre-edge structures and chemical-shift contributions","Wissenschaftlicher Artikel","open access","134313","10.1063/1.5047854","Journal of Chemical Physics","13","https://doi.org/10.1063/1.5047854","149","0021-9606 (Print)||1089-7690 (Online)","Physik","Institut für Experimentalphysik:::0e15dd66-95f1-40d5-8307-e68203f86a76:::600","Open Access Publikation in Allianzlizenz","no"