1. Specific chemical bond relaxation unraveled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO2
- Author
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Yasumasa Hikosaka, Anthony Ferté, Eiji Shigemasa, Richard Taïeb, Kouichi Soejima, Pascal Lablanquie, Jérôme Palaudoux, Francis Penent, Hiroshi Iwayama, Stéphane Carniato, Laboratoire de Chimie Physique - Matière et Rayonnement (LCPMR), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), University of Toyama, and Niigata University
- Subjects
Chemical Physics (physics.chem-ph) ,Physics ,010304 chemical physics ,Spectrum (functional analysis) ,FOS: Physical sciences ,General Physics and Astronomy ,chemistry.chemical_element ,01 natural sciences ,Molecular physics ,Oxygen ,Spectral line ,3. Good health ,Dication ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,Chemical bond ,chemistry ,[CHIM.ANAL]Chemical Sciences/Analytical chemistry ,Physics - Chemical Physics ,0103 physical sciences ,Relaxation (physics) ,Molecule ,Physical and Theoretical Chemistry ,010306 general physics ,Carbon - Abstract
We developed recently [A. Fert\'e, et al., J. Phys. Chem. Lett. 11, 4359 (2020)] a method to compute single site double core hole (ssDCH or K$^{-2}$) spectra. We refer to that method as NOTA+CIPSI. In the present paper this method is applied to the O K$^{-2}$ spectrum of the CO$_2$ molecule, and we use this as an example to discuss in detail its convergence properties. Using this approach, a theoretical spectra in excellent agreement with the experimental one is obtained. Thanks to a thorough interpretation of the shake-up states responsible for the main satellite peaks and with the help of a comparison with the O K$^{-2}$ spectrum of CO, we can highlight the clear signature of the two non equivalent carbon oxygen bonds in the oxygen ssDCH CO$_2$ dication., Comment: 16 pages, 7 figures, 7 tables
- Published
- 2022
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