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- W2895060930 abstract "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." @default.
- W2895060930 created "2018-10-12" @default.
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- W2895060930 date "2018-10-05" @default.
- W2895060930 modified "2023-10-17" @default.
- W2895060930 title "Double-core-hole states in CH3CN: Pre-edge structures and chemical-shift contributions" @default.
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- W2895060930 doi "https://doi.org/10.1063/1.5047854" @default.
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