The O K −2 V spectrum of CO: the influence of the second core-hole - Sorbonne Université
Journal Articles Physical Chemistry Chemical Physics Year : 2021

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

R. Püttner
D. Céolin

Abstract

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.
Fichier principal
Vignette du fichier
d1cp00607j.pdf (2.6 Mo) Télécharger le fichier
Origin Publication funded by an institution

Dates and versions

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

Identifiers

Cite

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⟩
30 View
18 Download

Altmetric

Share

More