Calculation and interpretations of NMR Chemical shifts - WIEN 2k

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metal p band F-p band o (1) |F, l=2 o (0) |F, l=1 o (1) |F, l=1 o (1) |F, l=1 o (0) |F, l=1the only important groundstate contributionpositive, increasingcontribution within the series o (0) |F, l=1 o (1) |F, l=1 o (1) |F, l=2the only important groundstate contributionnegative, decreasingcontribution within the seriesconstant contributionwithin the series
onding / antibonding F-p / Me-p interactionRe[] at X-point of CsFa) F-p band, anti-bonding character of the Cs-p and F-p orbitals,negative contribution to the shieldingb) Cs-p band, bonding character between Cs-p and F-p orbitals,positive contribution to the shielding.
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: F-p band contribution o (1) |F, l=2
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 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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