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A Primer of NMR Theory with Calculations in Mathematica

ISBN: 978-1-118-58899-4
248 pages
June 2015
A Primer of NMR Theory with Calculations in Mathematica (1118588991) cover image


Presents the theory of NMR enhanced with Mathematica notebooks

  • Provides short, focused chapters with brief explanations of well-defined topics with an emphasis on a mathematical description
  • Presents essential results from quantum mechanics concisely and for easy use in predicting and simulating the results of NMR experiments
  • Includes Mathematica notebooks that implement the theory in the form of text, graphics, sound, and calculations
  • Based on class tested methods developed by the author over his 25 year teaching career. These notebooks show exactly how the theory works and provide useful calculation templates for NMR researchers
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Table of Contents

Preface viii

Chapter 1 Introduction 1

Chapter 2 Using Mathematicac; Homework Philosophy 3

Chapter 3 The NMR Spectrometer 4

Chapter 4 The NMR Experiment 7

Chapter 5 Classical Magnets and Precession 11

Chapter 6 The Bloch Equation in the Laboratory Reference Frame 16

Chapter 7 The Bloch Equation in the Rotating Frame 19

Chapter 8 The Vector Model 23

Chapter 9 Fourier Transform of the NMR Signal 29

Chapter 10 Essentials of Quantum Mechanics 31

Chapter 11 The Time ]Dependent Schrodinger Equation, Matrix Representation of Nuclear Spin Angular Momentum Operators 35

Chapter 12 The Density Operator 39

Chapter 13 The Liouville–von Neumann Equation 41

Chapter 14 The Density Operator at Thermal Equilibrium 42

Chapter 15 Hamiltonians of NMR: Isotropic Liquid ]State Hamiltonians 45

Chapter 16 The Direct Product Matrix Representation of Coupling Hamiltonians HJ and HD 50

Chapter 17 Solving the Liouville–Von Neumann Equation for the Time Dependence of the Density Matrix 54

Chapter 18 The Observable NMR Signal 59

Chapter 19 Commutation Relations of Spin Angular Momentum Operators 61

Chapter 20 The Product Operator Formalism 65

Chapter 21 NMR Pulse Sequences and Phase Cycling 68

Chapter 22 Analysis of Liquid ]State NMR Pulse Sequences with the Product Operator Formalism 72

Chapter 23 Analysis of the Inept Pulse Sequence with Program Shortspin and Program Poma 78

Chapter 24 The Radio Frequency Hamiltonian 82

Chapter 25 Comparison of 1D and 2D NMR 86

Chapter 26 Analysis of the HSQC, HMQC, and DQF ]COSY 2D NMR Experiments 89

Chapter 27 Selection of Coherence Order Pathways with Phase Cycling 96

Chapter 28 Selection of Coherence Order Pathways with Pulsed Magnetic Field Gradients 104

Chapter 29 Hamiltonians of NMR: Anisotropic Solid ]State Internal Hamiltonians in Rigid Solids 111

Chapter 30 Rotations of Real Space Axis Systems—Cartesian Method 120

Chapter 31 Wigner Rotations of Irreducible Spherical Tensors 123

Chapter 32 Solid ]State NMR Real Space Spherical Tensors 129

Chapter 33 Time ]Independent Perturbation Theory 134

Chapter 34 Average Hamiltonian Theory 141

Chapter 35 The Powder Average 144

Chapter 36 Overview of Molecular Motion and NMR 147

Chapter 37 Slow, Intermediate, And Fast Exchange In Liquid ]State Nmr Spectra 150

Chapter 38 Exchange in Solid ]State NMR Spectra 154

Chapter 39 N MR Relaxation: What is NMR Relaxation and what Causes it? 163

Chapter 40 Practical Considerations for the Calculation of NMR Relaxation Rates 168

Chapter 41 The Master Equation for NMR Relaxation—Single Spin Species I 170

Chapter 42 Heteronuclear Dipolar and J Relaxation 183

Chapter 43 Calculation of Autocorrelation Functions, Spectral Densities, and NMR Relaxation Times for Jump Motions in Solids 189

Chapter 44 Calculation of Autocorrelation Functions and Spectral Densities for Isotropic Rotational Diffusion 198

Chapter 45 Conclusion 202

Bibliography 203


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Author Information

Alan J. Benesi was Director of the Pennsylvania State University NMR Facility from 1987-2012. He earned his Ph.D. in Biophysics at the University of California, Berkeley, in 1975. He has published many papers related to solid state and liquid state NMR, solid state and liquid state NMR relaxation, and rotational and translational diffusion.
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Some users have had a problem with one of the files on the CD mounted in the back of this book. The file with the problem is repangwt5253, the one file on the CD that is NOT a Mathematica notebook.
The problem is as follows:
If the CD user opens repangwt5253 directly from the CD, it works fine. If the user has copied all the files from the CD to his/her computer, the file does not load in Mathematica. This can lead to a problem because this file is necessary for most of the Mathematica calculations in the last part of the book.

There are two possible fixes:
1. Always open this particular file from the CD.
2. Open the file from the CD with Mathematica, then within Mathematica go to File->Save As, and save the file to their computer as a Mathematica notebook (i.e. repangwt5253 saved as repangwt5253.nb). Then the repangwt5253.nb file that has been created on their computer can be opened successfully by Mathematica without the CD.

If you need further help please contact Wiley Technical Support at http://support.wiley.com

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