Specific chemical bond relaxation unraveled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO2

Literature Information

Publication Date 2021-11-22
DOI 10.1039/D1CP03947D
Impact Factor 3.676
Authors

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 recently developed [A. Ferté, et al., J. Phys. Chem. Lett., 2020, 11, 4359] 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 CO2 molecule, and we use this as an example to discuss in detail its convergence properties. Using this approach, theoretical spectra in excellent agreement with the experimental one are obtained. Thanks to a thorough interpretation of the shake-up states responsible for the main satellite peaks and through 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 CO2 dication.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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