Abstract
Computer calculations of wide line NMR spectra of powders usually involve numerical evaluation of double integrals over two Euler angles. Practice confirms intuition-based expectations that the integration results should be independent from the choice of the crystal-fixed (or molecule-fixed) coordinate system used in the calculations. However, a closer inspection of the relevant integration formulas may make one wonder why this is so. The present paper provides a rigorous mathematical proof of the validity of these intuitive predictions, by formulating the problem in terms of surface integrals on a sphere, which has presumably no precedence in the NMR literature.
Original language | English (US) |
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Pages (from-to) | 25-30 |
Number of pages | 6 |
Journal | Solid State Nuclear Magnetic Resonance |
Volume | 68 |
DOIs | |
State | Published - Jun 1 2015 |
Keywords
- Euler angles
- Numerical line shape calculations
- Powder averaging
- Wide line NMR
ASJC Scopus subject areas
- Radiation
- General Chemistry
- Nuclear and High Energy Physics
- Instrumentation