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

Physical Chemistry Chemical Physics : PCCP
Jesper NorellSergey I Bokarev

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.

References

Jun 6, 2003·Physical Review Letters·F S Zhang, R M Lynden-Bell
Apr 13, 2006·Chemical Reviews·Bernd Winter, Manfred Faubel
Oct 29, 2013·Physical Chemistry Chemical Physics : PCCP·Ida JosefssonMichael Odelius
Feb 26, 2014·The Journal of Physical Chemistry. B·Susanna K ErikssonHåkan Rensmo
Aug 25, 2015·The Journal of Chemical Physics·Gilbert GrellOliver Kühn
Nov 13, 2015·Journal of Computational Chemistry·Francesco AquilanteRoland Lindh
May 28, 2016·Chemical Reviews·Olle BjörneholmHendrik Bluhm

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Citations

Sep 12, 2019·Journal of Chemical Theory and Computation·Ignacio Fdez GalvánRoland Lindh

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Methods Mentioned

BETA
X-ray

Software Mentioned

Molcas
RAS
RASPT2

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