Computer simulations in solid-state NMR. I. Spin dynamics theory
✍ Scribed by Mattias Edén
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 462 KB
- Volume
- 17A
- Category
- Article
- ISSN
- 1546-6086
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✦ Synopsis
Abstract
This article is the first in a series of publications that discuss the basics of the writing of computer programs for simulating solid‐state NMR experiments with static and rotating samples. The present article gives an account of the relevant NMR theory needed for writing NMR simulation computer codes. The concept of irreducible spherical tensors is reviewed, as is how it may be used to construct Hamiltonians that represent the various NMR interactions. The spin dynamics that links the Hamiltonian to the time evolution of the nuclear spins and the detection of the NMR time‐domain signal is discussed for static and rotating solids, as well as the relationship between the form of the Hamiltonian and the resulting NMR spectrum. © 2003 Wiley Periodicals, Inc. Concepts Magn Reson Part A 17A: 117–154, 2003.
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The standard coherent averaging theory treatment of the resonance offset interaction is compared to exact calculations for multiple-pulse solid-state NMR experiments. Significant differences between coherent averaging approximations and exact results are revealed, even for idealized conditions. A re