Calculation and interpretations of NMR Chemical shifts - WIEN 2k

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Summary:NMR chemical shifts:• shielding of anions in solids determined by:• strength of metal-p -- F-p hybridization• distance of metal-p band from anion-p band• bond distance, number of neighbors• position of empty metal-d states
AcknowledgementRobert Laskowski (TU Vienna)NMR: PRB 85, 035132 (2012)PRB 85, 245117 (2012)Thank you for your attention !
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 and 24: Effect of bond distance on the shie
Page 25 and 26: The “slope” - problemexp. vs.
Page 27: the slope - problemBJ-potential (OE

Calculation and interpretations of NMR Chemical shifts - WIEN 2k

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