TY  - JOUR
A1  - Holzmeier, Fabian
A1  - Wolf, Thomas J. A.
A1  - Gienger, Christian
A1  - Wagner, Isabella
A1  - Bozek, J.
A1  - Nandi, S.
A1  - Nicolas, C.
A1  - Fischer, Ingo
A1  - Gühr, Markus
A1  - Fink, Reinhold F.
T1  - Normal and resonant Auger spectroscopy of isocyanic acid, HNCO
JF  - The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr
N2  - 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.
Y1  - 2018
U6  - https://doi.org/10.1063/1.5030621
SN  - 0021-9606
SN  - 1089-7690
VL  - 149
IS  - 3
PB  - American Institute of Physics
CY  - Melville
ER  -