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Spin-spin relaxatio...
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Goesweiner, Christian
(author)
Spin-spin relaxation of nuclear quadrupole resonance coherences and the important role of degenerate energy levels
- Article/chapterEnglish2020
Publisher, publication year, extent ...
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2020-04-07
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Taylor & Francis,2020
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electronicrdacarrier
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LIBRIS-ID:oai:DiVA.org:umu-174277
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https://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-174277URI
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https://doi.org/10.1080/00268976.2020.1743888DOI
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
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We present an extension of a Redfield approach for calculating spin-spin relaxation rates of zero-field nuclear quadrupole resonance (NQR) coherences, which was published in [Kruk et al., PCCP, 2018, 20, 23414-23426]. The oversimplification of the secular approximation made in the recent paper makes the calculation invalid for zero-field NQR and has led to partially large deviations between predicted and experimental data from 209Bi-containing molecular crystals. Furthermore, these deviations led to speculations about an additional dipole-dipole relaxation mechanism besides the main electric field gradient (EFG) fluctuations. Here, we demonstrate how a complete application of the Redfield relaxation expression eliminates the deviation from experimental data without the need for additional assumptions. In particular, we point out the important role of off-diagonal elements in the Redfield relaxation matrix within the 3/2-1/2 block appearing due to degenerate energy levels. The resulting coupling between single and double coherence spin density elements leads to a faster coherence decay than for all other transitions. The pseudo rotational model for EFG fluctuations, as proposed in the earlier publication and usually applied for isotropic liquids, is extended in a second analysis by introducing a vibrational mode to account for the case of crystalline solids.
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Westlund, Per-OlofUmeå universitet,Kemiska institutionen(Swepub:umu)pewe0001
(author)
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Scharfetter, Hermann
(author)
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Umeå universitetKemiska institutionen
(creator_code:org_t)
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In:Molecular Physics: Taylor & Francis118:170026-89761362-3028
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