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Issue 4, 2019
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Electron correlation effects in the photoionization of CO and isoelectronic diatomic molecules

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Abstract

This paper investigates the first sigma satellite band, which is by far the most prominent, in the valence photoelectron spectra for a set of isoelectronic diatomic molecules: carbon monoxide, carbon monosulfide, carbon monoselenide, silicon monoxide and boron monofluoride. In particular, we analyze the effect of the electronic structure, with the change of the atomic pair along the row and column of the periodic table on the position of the satellite peak as well as on the related dynamical observables profiles. For this investigation, highly correlated calculations have been performed on the primary ionic states and the satellite band for all the molecules considered. Cross sections for the primary ionic states, calculated using Dyson orbitals, have been compared with those obtained with Hartree–Fock and Density Functional Theory to probe the impact of the correlation in the bound states on the photoionization observables. Limitations of a simple intensity borrowing mechanism clearly result from the analysis of the satellite state, characterized by different features with respect to the relevant primary states.

Graphical abstract: Electron correlation effects in the photoionization of CO and isoelectronic diatomic molecules

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Publication details

The article was received on 28 Sep 2018, accepted on 19 Dec 2018 and first published on 19 Dec 2018


Article type: Paper
DOI: 10.1039/C8CP06103C
Citation: Phys. Chem. Chem. Phys., 2019,21, 1937-1951

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    Electron correlation effects in the photoionization of CO and isoelectronic diatomic molecules

    A. Ponzi, N. Quadri, C. Angeli and P. Decleva, Phys. Chem. Chem. Phys., 2019, 21, 1937
    DOI: 10.1039/C8CP06103C

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