Calculation and interpretations of NMR Chemical shifts - WIEN 2k

12.07.2015 • Views

Share Embed Flag

Calculation and interpretations of NMR Chemical shifts - WIEN 2k

Calculation and interpretations of NMR Chemical shifts - WIEN 2k

DOWNLOAD ePAPER

wien2k.at

You also want an ePaper? Increase the reach of your titles

YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.

START NOW

F-p b<strong>and</strong> contribution o (1) |F, l=2 o (1) |F, l=1 o (0) |F, l=1

2
3
4
5
6
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29

Non-collinear magnetism in WIEN2k

Installtion of Wien2k (P.Blaha)

A Package for calculating elastic tensors of cubic - WIEN 2k

userguide WIEN2WANNIER: From linearized augmented ... - WIEN 2k

2 - WIEN 2k

2. Optical Properties of Solids - WIEN 2k

A Package for calculating elastic tensors of cubic - WIEN 2k

Introduction to Solid State theory, DFT and the APW-method - WIEN 2k

Tutorial 1: Spontaneous polarization in BaTiO3 (approx ... - WIEN 2k

Relativistic effects, spin-orbit coupling and non-collinear ... - WIEN 2k

(spin-orbit) and - WIEN 2k

Calculating the effective U in APW methods. NiO - WIEN 2k

Elastic constants calculation - WIEN 2k

A Package for calculating elastic tensors of cubic - WIEN 2k

metal-p b<strong>and</strong> contribution o (0) |F, l=1 o (1) |F, l=1

F-p b<strong>and</strong> contribution o (1) |F, l=2 o (1) |F, l=1 o (0) |F, l=1

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: Decomposition of NMR shift• decom
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