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Double-core-hole states in CH3CN: Pre-edge structures and chemical-shift contributions
Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden;Sorbonne Univ, CNRS, Lab Chim Phys Matiere & Rayonnement, F-75005 Paris 05, France.
Sorbonne Univ, CNRS, Lab Chim Phys Matiere & Rayonnement, F-75005 Paris 05, France.
Free Univ Berlin, Fachbereich Phys, Arnimallee 14, D-14195 Berlin, Germany.
Sorbonne Univ, CNRS, Lab Chim Phys Matiere & Rayonnement, F-75005 Paris 05, France.
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2018 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 149, no 13, article id 134313Article in journal (Refereed) Published
Abstract [en]

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. 

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2018. Vol. 149, no 13, article id 134313
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Physical Chemistry
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URN: urn:nbn:se:uu:diva-367032DOI: 10.1063/1.5047854ISI: 000446815600030PubMedID: 30292205OAI: oai:DiVA.org:uu-367032DiVA, id: diva2:1266703
Funder
Swedish Research CouncilKnut and Alice Wallenberg FoundationAvailable from: 2018-11-29 Created: 2018-11-29 Last updated: 2018-11-29Bibliographically approved

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Piancastelli, Maria Novella

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