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• W2838821504 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." @default.
• W2838821504 created "2018-07-19" @default.
• W2838821504 creator A5000922141 @default.
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• W2838821504 date "2018-01-01" @default.
• W2838821504 modified "2023-09-26" @default.
• W2838821504 title "Photoelectron shake-ups as a probe of molecular symmetry: 4d XPS analysis of I₃⁻ in solution" @default.
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• W2838821504 doi "https://doi.org/10.1039/c8cp02530d" @default.
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• W2838821504 hasPublicationYear "2018" @default.
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