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NEXAFS and XPS studies of nitrosyl chloride

Journal article
Authors Luca Schio
Cui Li
Susanna Monti
Peter Salén
Vasyl Yatsyna
Raimund Feifel
Michele Alagia
Robert Richter
Stefano Falcinelli
Stefano Stranges
Vitali Zhaunerchyk
Vincenzo Carravetta
Published in Physical Chemistry Chemical Physics - PCCP
Volume 17
Issue 14
Pages 9040-9048
ISSN 1463-9076
Publication year 2015
Published at Department of Physics (GU)
Pages 9040-9048
Language en
Links http://dx.doi.org/10.1039/C4CP0589...
https://gup.ub.gu.se/file/155922
Subject categories Physical Sciences

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.

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