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Issue 30, 2018
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Photoelectron shake-ups as a probe of molecular symmetry: 4d XPS analysis of I3 in solution

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Abstract

A combination of multi-configurational restricted active space calculations with a Dyson orbital formalism has been applied for accurate simulations of 4d photo-electron spectra of the I3 molecular ion. The analysis based on the occupation numbers of natural orbitals allowed to predict and rationalize the spectral fingerprints of solvent-induced nuclear asymmetry. In particular, it demonstrates how the nuclear asymmetry directly causes an increase of shake-up intensity. The relative intensity of shake-up and main features of the I 4d XPS spectrum could therefore serve as a simplified experimental observable of structural asymmetry, complementary to changes in the shape of the main spectral features.

Graphical abstract: Photoelectron shake-ups as a probe of molecular symmetry: 4d XPS analysis of I3− in solution

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Publication details

The article was received on 20 Apr 2018, accepted on 10 Jul 2018 and first published on 10 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP02530D
Citation: Phys. Chem. Chem. Phys., 2018,20, 19916-19921
  • Open access: Creative Commons BY-NC license
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    Photoelectron shake-ups as a probe of molecular symmetry: 4d XPS analysis of I3 in solution

    J. Norell, G. Grell, O. Kühn, M. Odelius and S. I. Bokarev, Phys. Chem. Chem. Phys., 2018, 20, 19916
    DOI: 10.1039/C8CP02530D

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