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Deep core photoionization of iodine in CH3I and CF3I molecules: how deep down does the chemical shift reach?
Univ Oulu, Nano & Mol Syst Res Unit, POB 3000, Oulu 90014, Finland.
Univ Oulu, Nano & Mol Syst Res Unit, POB 3000, Oulu 90014, Finland.ORCID iD: 0000-0002-4032-3125
RIKEN, SPring 8 Ctr, 1-1-1 Kouto, Sayo, Hyogo 6795148, Japan;Univ Hyogo, Grad Sch Mat Sci, Kamigori, Hyogo 6781297, Japan.
RIKEN, SPring 8 Ctr, 1-1-1 Kouto, Sayo, Hyogo 6795148, Japan;Kyoto Univ, Dept Phys, Kyoto 6068502, Japan.
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2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 10, p. 5448-5454Article in journal (Refereed) Published
Abstract [en]

Hard X-ray electron spectroscopic study of iodine 1s and 2s photoionization of iodomethane (CH3I) and trifluoroiodomethane (CF3I) molecules is presented. The experiment was carried out at the SPring-8 synchrotron radiation facility in Japan. The results are analyzed with the aid of relativistic molecular and atomic calculations. It is shown that charge redistribution within the molecule is experimentally observable even for very deep levels and is a function of the number of electron vacancies. We also show that the analysis of Auger spectra subsequent to hard X-ray photoionization can be used to provide insight into charge distribution in molecules and highlight the necessity of quantum electrodynamics corrections in the prediction of core shell binding energies in molecules that contain heavy atoms.

Place, publisher, year, edition, pages
2019. Vol. 21, no 10, p. 5448-5454
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Physical Chemistry Theoretical Chemistry
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URN: urn:nbn:se:uu:diva-381084DOI: 10.1039/c8cp07307dISI: 000461722800009PubMedID: 30793147OAI: oai:DiVA.org:uu-381084DiVA, id: diva2:1306310
Available from: 2019-04-23 Created: 2019-04-23 Last updated: 2019-04-23Bibliographically approved

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