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• W2080673816 startingPage "301" @default.
• W2080673816 abstract "Abstract Using density functional theory (DFT) methods, we have calculated ionization potential (IP) for K -shell single core hole (SCH) creation and double ionization potential (DIP) for K -shell double core hole (DCH) creation for XH m YH n (X, Y = C, N, O, F, m , n  = 0–3), NX 2 CXO (X = H or F) and C 60 . For these molecules, we estimated the relaxation energies (a measure of the electron density flow to the core-hole site) and the interatomic relaxation energies (a measure of the electron density flow to the two core-hole sites) from the calculated IPs and DIPs. For XH m YH n , we find that the interatomic relaxation energy for the DCH states having two holes at X and Y atoms decreases with the increase in the bond order between X and Y. For NX 2 CXO (X = H or F), we find that the substitution of the hydrogen atoms by the fluorine atoms affects the initial-state-bonding shifts but less influences the relaxation energy. For DCH states having two holes at two carbon atoms in C 60 , we find that the interatomic relaxation energy decreases with the increase in the hole–hole distance." @default.
• W2080673816 created "2016-06-24" @default.
• W2080673816 creator A5065729863 @default.
• W2080673816 creator A5090450331 @default.
• W2080673816 date "2012-09-01" @default.
• W2080673816 modified "2023-09-26" @default.
• W2080673816 title "Extracting chemical information of free molecules from K-shell double core-hole spectroscopy" @default.
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• W2080673816 doi "https://doi.org/10.1016/j.elspec.2012.04.003" @default.
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