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

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

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 i...

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Bibliographic Details
Published in:The Journal of chemical physics 2018-10, Vol.149 (13), p.134313-134313
Main Authors: Koulentianos, D., Carniato, S., Püttner, R., Goldsztejn, G., Marchenko, T., Travnikova, O., Journel, L., Guillemin, R., Céolin, D., Rocco, M. L. M., Piancastelli, M. N., Feifel, R., Simon, M.
Format: Article
Language:eng
Subjects:
Acetonitrile
Chemical equilibrium
Chemistry
correlated molecular calculations
Electron states
exchange
Fysik
galaxies beam line
gaussian-basis sets
hard x-ray photoelectron-spectroscopy
high-resolution
ionization energies
Ionization potentials
Organic chemistry
Physical Sciences
Physics
Quantum chemistry
shape resonances
soleil
Spectra
Spectrum analysis
synchrotron
vacancies
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Summary: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.
ISSN:0021-9606
1089-7690
1089-7690