The O K −2 V spectrum of CO: the influence of the second core-hole - Sorbonne Université
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2021

The O K −2 V spectrum of CO: the influence of the second core-hole

R. Püttner
D. Céolin

Résumé

Using synchrotron radiation in the tender X-ray regime, a photoelectron spectrum showing the formation of single site double-core-hole pre-edge states, involving the K shell of the O atom in CO, has been recorded by means of high-resolution electron spectroscopy. The experimentally observed structures have been simulated, interpreted and assigned, employing state-of-the-art ab initio quantum chemical calculations, on the basis of a theoretical model, accounting for their so-called direct or conjugate character. Features appearing above the double ionization threshold have been reproduced by taking into account the strong mixing between multi-excited and continuum states. The shift of the σ* resonance below the double ionization threshold, in combination with the non-negligible contributions of multi-excited configurations in the final states reached, gives rise to a series of avoided crossings between the different potential energy curves.
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Dates et versions

hal-03219132 , version 1 (06-05-2021)

Identifiants

Citer

D. Koulentianos, S. Carniato, R. Püttner, J. B Martins, O. Travnikova, et al.. The O K −2 V spectrum of CO: the influence of the second core-hole. Physical Chemistry Chemical Physics, 2021, ⟨10.1039/d1cp00607j⟩. ⟨hal-03219132⟩
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