Calculation and interpretations of NMR Chemical shifts - WIEN 2k

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• run normal scf cyclepractical calculation• x_nmr_lapw -mode in1 [-focus O ]• view the resulting *in1c_nmr file• x_nmr_lapw [-p]• creates several directories (“nmr_q0, nmr_pqx, nmr_mqx, nmr_pqy, ..)and performs lapw1/2 steps for several k-meshes (k ± q)• creates the current• integrates the current• tail case.outputnmr_integWFFIL EF=.533144859350 (WFFIL, WFPRI, ENFIL,7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT0.30 19 0 (GLOBAL E-PARAMETER WITH n OTH0 -0.58576 0.002 CONT 10 4.80000 0.000 CONT 10 36.60000 0.000 CONT 10 66.66000 0.000 CONT 10 104.26000 0.000 CONT 10 149.26000 0.000 CONT 10 201.50000 0.000 CONT 1…• :NMRTOT003 ATOM: O 3 NMR (total/ppm) TRACE = -366.9034 ANISO = -264.8134 ASYM = -0.9504• for analysis one can calculate the shift from certain bands(energy range) only• x_nm_lapw [-p] -noinit -emin xx [-emax yy]
Test of accuracy: Ar atom• the current j and chemical shielding of a spherical atomcan be calculated “exactly” from the density (r) (noperturbation theory) by:
Page 2 and 3: NMR spectroscopy
Page 4 and 5: NMR HamiltonianZeeman HamiltonianH
Page 6: Biot - Savart lawThe induced magnet
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 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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