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arXiv · 2105.13918

Specific chemical bond relaxation unravelled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO$_2$

Anthony Ferté·Francis Penent·Jérôme Palaudoux·Hiroshi Iwayama·Eiji Shigemasa·Yasumasa Hikosaka·Kouichi Soejima·Pascal Lablanquie·Richard Taïeb·Stéphane Carniato
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Abstract

We developed recently [A. Ferté, 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.

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Anthony Ferté, Francis Penent, Jérôme Palaudoux, Hiroshi Iwayama, Eiji Shigemasa, Yasumasa Hikosaka, Kouichi Soejima, Pascal Lablanquie, Richard Taïeb, Stéphane Carniato. 2021-12-23. Specific chemical bond relaxation unravelled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO$_2$. https://doi.org/10.1039/d1cp03947d

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