Core spectroscopy of oxazole

• Published in: The Journal of chemical physics 2022-12, Vol.157 (21), p.214305-214305
• Main Authors: Schnack-Petersen, Anna Kristina, Tenorio, Bruno Nunes Cabral, Coriani, Sonia, Decleva, Piero, Troß, Jan, Ramasesha, Krupa, Coreno, Marcello, Totani, Roberta, Röder, Anja
• Format: Article
• Language: English
• Subjects: ATOMIC AND MOLECULAR PHYSICS; Augers; Channels; Clusters; Electronic structure; Oxazole; Perturbation theory; Photoelectrons; Physics; Spectra; Spectrum analysis; X ray absorption
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/5.0122088

We have measured, analyzed, and simulated the ground state valence photoelectron spectrum, x-ray absorption (XA) spectrum, x-ray photoelectron (XP) spectrum as well as normal and resonant Auger–Meitner electron (AE) spectrum of oxazole at the carbon, oxygen, and nitrogen K-edge in order to understand its electronic structure. Experimental data are compared to theoretical calculations performed at the coupled cluster, restricted active space perturbation theory to second-order and time-dependent density functional levels of theory. We demonstrate (1) that both N and O K-edge XA spectra are sensitive to the amount of dynamical electron correlation included in the theoretical description and (2) that for a complete description of XP spectra, additional orbital correlation and orbital relaxation effects need to be considered. The normal AE spectra are dominated by a singlet excitation channel and well described by theory. The resonant AE spectra, however, are more complicated. While the participator decay channels, dominating at higher kinetic energies, are well described by coupled cluster theory, spectator channels can only be described satisfactorily using a method that combines restricted active space perturbation theory to second order for the bound part and a one-center approximation for the continuum.