Deep core photoionization of iodine in CH3 I and CF3 I molecules: how deep down does the chemical shift reach?

Physical Chemistry Chemical Physics : PCCP
Nacer BoudjemiaMasaki Oura

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.

References

Aug 10, 2011·The Journal of Chemical Physics·J NiskanenH Agren
Apr 17, 2017·The Journal of Chemical Physics·J NiskanenA Föhlisch
Feb 3, 2018·The Journal of Chemical Physics·Karol KoziołGustavo A Aucar
Apr 9, 2018·The Journal of Chemical Physics·Karol Kozioł, Gustavo A Aucar

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Citations

Oct 7, 2020·International Journal of Radiation Biology·Roger W Howell
May 23, 2020·Physical Review Letters·S KosugiY Azuma
Nov 7, 2019·Reports on Progress in Physics·M N PiancastelliM Simon
Nov 24, 2020·Physical Chemistry Chemical Physics : PCCP·Nacer BoudjemiaMarc Simon
May 5, 2021·Journal of Chemical Theory and Computation·Loïc HalbertAndré Severo Pereira Gomes

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Methods Mentioned

BETA
X-ray

Software Mentioned

REOS
ORCA
RATIP
JANPA
DIRAC
GRASP2K

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