Specific chemical bond relaxation unravelled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO
arXiv:2105.13918 · doi:10.1039/D1CP03947D
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) spectra. We refer to that method as NOTA+CIPSI. In the present paper this method is applied to the O K spectrum of the CO 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 spectrum of CO, we can highlight the clear signature of the two non equivalent carbon oxygen bonds in the oxygen ssDCH CO dication.
arXiv comment16 pages, 7 figures, 7 tables
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