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- W2095295801 abstract "Abstract Extended Fenske-Hall LCAO-MO ΔSCF calculations on solids modelled as H-pseudoatom saturated clusters are reported. The computational results verify the experimentally obtained initial-state (effective atomic charges, Madelung potential) and relaxation-energy contributions to the XPS phosphorus core-level binding energy shifts measured in Na 3 PO 3 S, Na 3 PO 4 , Na 2 PO 3 F and NH 4 PF 6 in reference to red phosphorus. It is shown that the different initial-state contributions observed in the studied phosphates are determined by local and nonlocal terms while the relaxation-energy contributions are mainly dependent on the nature of the nearest neighbors of the phosphorus atom." @default.
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- W2095295801 date "1997-08-01" @default.
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- W2095295801 title "Extended Fenske-Hall LCAO MO calculations of core-level shifts in solid P compounds" @default.
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