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Double-core-hole states in CH3CN: Pre-edge structures and chemical-shift contributions

Journal article
Authors Dimitris Koulentianos
S. Carniato
R. Puttner
G. Goldsztejn
T. Marchenko
O. Travnikova
L. Journel
R. Guillemin
D. Ceolin
M. L. M. Rocco
M. N. Piancastelli
Raimund Feifel
M. Simon
Published in Journal of Chemical Physics
Volume 149
Pages 134313
ISSN 0021-9606
Publication year 2018
Published at Department of Physics (GU)
Pages 134313
Language en
Keywords correlated molecular calculations, hard x-ray photoelectron-spectroscopy, gaussian-basis sets, high-resolution, ionization energies, soleil, synchrotron, galaxies beam line, shape resonances, vacancies, exchange, Chemistry, Physics
Subject categories Physical Sciences


Spectra reflecting the formation of single-site double-core-hole pre-edge states involving the N 1s and C 1s core levels of acetonitrile have been recorded by means of high-resolution single-channel photoelectron spectroscopy using hard X-ray excitation. The data are interpreted with the aid of ab initio quantum chemical calculations, which take into account the direct or conjugate nature of this type of electronic states. Furthermore, the photoelectron spectra of N 1s and C 1s singly core-ionized states have been measured. From these spectra, the chemical shift between the two C 1s(-1) states is estimated. Finally, by utilizing C 1s single and double core-ionization potentials, initial and final state effects for the two inequivalent carbon atoms have been investigated. Published by AIP Publishing.

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