| Autor: |
Koulentianos, D., Carniato, S., Püttner, R., Martins, J. B., Travnikova, O., Marchenko, T., Journel, L., Guillemin, R., Ismail, I., Céolin, D., Piancastelli, M. N., Feifel, R., Simon, M. |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); 5/14/2021, Vol. 23 Issue 18, p10780-10790, 11p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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