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NEXAFS and XPS studies of nitrosyl chloride
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. CNR, IPCF, Inst Chem Phys Proc, Italy.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. CNR, ICCOM, Inst Chem Organometall Cpds, Italy.
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2015 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 17, no 14, 9040-9048 p.Article in journal (Refereed) Published
Abstract [en]

The electronic structure of nitrosyl chloride (ClNO) has been investigated in the gas phase by X-ray Photoelectron (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy at the Cl 2p, Cl 2s, N 1s and O 1s edges in a combined experimental and theoretical study. The theoretical calculations at different levels of approximation predict ionization potential values in good agreement with the experimental data and allow us to assign the main features of the absorption spectra. An unexpected failure of the density functional model is, however, observed in the calculation of the Cl 2s binding energy, which is related to a large self-interaction error. Largely different photoabsorption cross-section patterns are experimentally observed in core excitations from the investigated quantum shells (n = 1, 2). This finding is confirmed by the oscillator strength distributions calculated at different absorption edges; in the case of the n = 2 shell the bands below the threshold are extremely weak and most of the absorption intensity is due to excitations in the continuum.

Place, publisher, year, edition, pages
2015. Vol. 17, no 14, 9040-9048 p.
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Atom and Molecular Physics and Optics Chemical Sciences
URN: urn:nbn:se:kth:diva-165245DOI: 10.1039/c4cp05896hISI: 000351933600057PubMedID: 25754872ScopusID: 2-s2.0-84961351723OAI: diva2:809559

QC 20150504

Available from: 2015-05-04 Created: 2015-04-24 Last updated: 2015-05-04Bibliographically approved

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Monti, Susanna
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