A Primer of NMR Theory with Calculations in Mathematica (with CD-Rom)


Language: Anglais
Cover of the book A Primer of NMR Theory with Calculations in Mathematica (with CD-Rom)

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236 p. · 16.4x23.7 cm · Hardback

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.

Chapter 1 Introduction

Chapter 2 Using Mathematicac; Homework Philosophy

Chapter 3 The NMR Spectrometer

Chapter 4 The NMR Experiment

Chapter 5 Classical Magnets and Precession

Chapter 6 The Bloch Equation in the Laboratory Reference Frame

Chapter 7 The Bloch Equation in the Rotating Frame

Chapter 8 The Vector Model

Chapter 9 Fourier Transform of the NMR Signal

Chapter 10 Essentials of Quantum Mechanics

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

Chapter 12 The Density Operator

Chapter 13 The Liouville–von Neumann Equation

Chapter 14 The Density Operator at Thermal Equilibrium

Chapter 15 Hamiltonians of NMR: Isotropic Liquid ]State Hamiltonians

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

Chapter 18 The Observable NMR Signal

Chapter 19 Commutation Relations of Spin Angular Momentum Operators

Chapter 20 The Product Operator Formalism

Chapter 21 NMR Pulse Sequences and Phase Cycling

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

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

Chapter 24 The Radio Frequency Hamiltonian

Chapter 25 Comparison of 1D and 2D NMR

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

Chapter 27 Selection of Coherence Order Pathways with Phase Cycling

Chapter 28 Selection of Coherence Order Pathways with Pulsed Magnetic Field Gradient

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

Chapter 30 Rotations of Real Space Axis Systems—Cartesian Method

Chapter 31 Wigner Rotations of Irreducible Spherical Tensors

Chapter 32 Solid State NMR Real Space Spherical Tensors

Chapter 33 Time Independent Perturbation Theory

Chapter 34 Average Hamiltonian Theory

Chapter 35 The Powder Average

Chapter 36 Overview of Molecular Motion and NMR

Chapter 37 Slow, Intermediate, and Fast Exchange In Liquid State NMR Spectra

Chapter 38 Exchange in Solid State NMR Spectra

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

Chapter 40 Practical Considerations for the Calculation of NMR Relaxation Rates

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

Chapter 42 Heteronuclear Dipolar and J Relaxation

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

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

Chapter 45 Conclusion