Normal and resonant Auger spectroscopy of isocyanic acid, HNCO

Nandi, S. (author): Lund University,Lunds universitet,Atomfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Atomic Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH

(creator_code:org_t)

AIP Publishing, 2018
2018
English.
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 149:3

Related links:: http://dx.doi.org/10...; show more...; https://www.osti.gov...; https://lup.lub.lu.s...; https://doi.org/10.1...; show less...

Abstract Subject headings

In this paper, we investigate HNCO by resonant and nonresonant Auger electron spectroscopy at the K-edges of carbon, nitrogen, and oxygen, employing soft X-ray synchrotron radiation. In comparison with the isosteric but linear CO2 molecule, spectra of the bent HNCO molecule are similar but more complex due to its reduced symmetry, wherein the degeneracy of the π-orbitals is lifted. Resonant Auger electron spectra are presented at different photon energies over the first core-excited 1s → 10a′ resonance. All Auger electron spectra are assigned based on ab initio configuration interaction computations combined with the one-center approximation for Auger intensities and moment theory to consider vibrational motion. The calculated spectra were scaled by a newly introduced energy scaling factor, and generally, good agreement is found between experiment and theory for normal as well as resonant Auger electron spectra. A comparison of resonant Auger spectra with nonresonant Auger structures shows a slight broadening as well as a shift of the former spectra between -8 and -9 eV due to the spectating electron. Since HNCO is a small molecule and contains the four most abundant atoms of organic molecules, the reported Auger electron decay spectra will provide a benchmark for further theoretical approaches in the computation of core electron spectra.

By the author/editor: Holzmeier, F.; Wolf, T. J.A.; Gienger, C.; Wagner, I.; Bozek, J.; Nandi, S.; show more...; Nicolas, C.; Fischer, I.; Gühr, M.; Fink, R. F.; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Atom and Molecul ...

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