Improvements in first-principles Hartree-Fock Investigation of the Origin of Muon Spin Rotation Frequency in the Ferromagnet β-Phase para Nitrophenyl Nitronyl Nitroxide (p-NPNN)
Abstract
From the results of our recent first-principles Hartree-Fock Cluster investigation(J. Jeong et al., Physica B (in press).) in the β-phase p-NPNN, and the experimentally determined( L. P. Le et al., Chem. Phys. Lett. 206, 405 (1993).) easy axis, we have assigned the observed 2.1 MHz zero-field μSR signal to the singlet state corresponding to muonium trapped near the oxygens of the two NO groups. However the frequency predicted from our hyperfine interaction investigation is significantly smaller than experiment. Results of our refined investigations in progress involving larger basis sets, incorporation of many-body effects, and influence of atomic relaxation in the molecule in which muonium is trapped and also in the bare molecule will be discussed in terms of agreement with experiment.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2003
- Bibcode:
- 2003APS..MARD30013B