A comment on powder averaging in wide line NMR

T. Iwaniec, R. Kopiecki, S. Szymanski

Research output: Contribution to journalArticle

2 Scopus citations

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 languageEnglish (US)
Pages (from-to)25-30
Number of pages6
JournalSolid State Nuclear Magnetic Resonance
Volume68
DOIs
StatePublished - Jun 1 2015

Keywords

  • Euler angles
  • Numerical line shape calculations
  • Powder averaging
  • Wide line NMR

ASJC Scopus subject areas

  • Radiation
  • Chemistry(all)
  • Nuclear and High Energy Physics
  • Instrumentation

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