First-Principles Investigation of the Positive Muon and Muonium in the 4-Pyridyl and Biphenyl TEMPO Derivatives
Abstract
The locations and associated hyperfine couplings of the positive muon in the 4-pyridyl and biphenyl TEMPO derivatives were determined using first-principles techniques. The muon, which acts as a microscopic magnetometer, provides information about the local magnetic fields in these magnetic systems via the hyperfine interaction, and theory can help interpret the meaning of the experimental results. The anisotropic hyperfine tensor contains two contributions: first, from the molecule containing the muon and second, from neighboring molecules. The latter contribution is especially important at the sites of interest. By comparing the hyperfine fields with the results from zero field μSR experiments, the direction of the easy axis in both systems was obtained. Finally, comparison of Hartree-Fock and hybrid density functional results showed little difference in either the muon locations or in the net hyperfine fields.
- Publication:
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APS March Meeting Abstracts
- Pub Date:
- March 2000
- Bibcode:
- 2000APS..MARF36142B