Deep core photoionization of iodine in CH₃I and CF₃I molecules : how deep down does the chemical shift reach?
Boudjemia, Nacer; Jänkälä, Kari; Gejo, Tatsuo; Nagaya, Kiyonobu; Tamasaku, Kenji; Huttula, Marko; Novella Piancastelli, Maria; Simon, Marc; Oura, Masaki (2019-03-14)
N. Boudjemia, K. Jänkälä, T. Gejo, K. Nagaya, K. Tamasaku, M. Huttula, M. N. Piancastelli, M. Simon and M. Oura, Phys. Chem. Chem. Phys., 2019, 21, 5448 DOI: 10.1039/C8CP07307D
© The Authors 2019. Published by the PCCP Owner Societies. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.
https://creativecommons.org/licenses/by/3.0/
https://urn.fi/URN:NBN:fi-fe2019061220060
Tiivistelmä
Abstract
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.
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