title: NEXAFS and XPS studies of nitrosyl chloride.
abstract: 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.
authors.affiliation: Dipartimento di Chimica, Università Sapienza, Roma, I-00185, Italy.
authors.forename: Luca
authors.initials: L
authors.lastname: Schio
authors.forename: Cui
authors.initials: C
authors.lastname: Li
authors.forename: Susanna
authors.initials: S
authors.lastname: Monti
authors.forename: Peter
authors.initials: P
authors.lastname: Salén
authors.forename: Vasyl
authors.initials: V
authors.lastname: Yatsyna
authors.forename: Raimund
authors.initials: R
authors.lastname: Feifel
authors.forename: Michele
authors.initials: M
authors.lastname: Alagia
authors.forename: Robert
authors.initials: R
authors.lastname: Richter
authors.forename: Stefano
authors.initials: S
authors.lastname: Falcinelli
authors.forename: Stefano
authors.initials: S
authors.lastname: Stranges
authors.forename: Vitali
authors.initials: V
authors.lastname: Zhaunerchyk
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Carravetta
mesh_terms: D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D009589:Nitrogen Oxides / Q000737:chemistry*; D056951:Photoelectron Spectroscopy / Q000379:methods*; D056928:X-Ray Absorption Spectroscopy / Q000379:methods*
chemical_list: D009589:Nitrogen Oxides; C087991:nitrosyl chloride