Calculation and interpretations of NMR Chemical shifts - WIEN 2k

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Effect of position of metal-d band on the F shielding• LDA+U acting on Cs-dCsF(NaF)
The “slope” - problemexp. vs. theoretical :The slope must be ONEPBE: slope is too bigPBE+U (metal d-states):with one U value it is notpossible to fix oxygen ANDfluorine CS.
Page 2 and 3: NMR spectroscopy
Page 4 and 5: NMR HamiltonianZeeman HamiltonianH
Page 6: Biot - Savart lawThe induced magnet
Page 9 and 10: Test of accuracy: Ar atom• the cu
Page 11 and 12: NMR shifts for F, O, Br, ClFOBrCl
Page 13 and 14: DOS of alkali fluorides (CsF)metal-
Page 15 and 16: Decomposition of NMR shift• decom
Page 17 and 18: F-p band contribution o (1) |F, l=2
Page 19 and 20: onding / antibonding F-p / Me-p int
Page 21 and 22: Interactions relevant for NMRchemic
Page 23: Effect of bond distance on the shie
Page 27 and 28: the slope - problemBJ-potential (OE
Page 29: AcknowledgementRobert Laskowski (TU

Calculation and interpretations of NMR Chemical shifts - WIEN 2k

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