Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles

Relaxed rolling: First‐principles MD simulations are used to compute the longitudinal quadrupolar relaxation of the 17O and 2H nuclei of liquid water at ambient conditions. The limits of the commonly assumed simple exponential decay of the EFG autocorrelation functions is elucidated (see graph) and...

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Veröffentlicht in:	Chemphyschem 2008-11, Vol.9 (16), p.2313-2316
Hauptverfasser:	Schmidt, Jochen, Hutter, Jürg, Spiess, Hans-Wolfgang, Sebastiani, Daniel
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties density functional calculations Exact sciences and technology liquids Magnetic resonances and relaxations in condensed matter, mössbauer effect molecular dynamics NMR spectroscopy Nuclear magnetic resonance and relaxation Physics solvation
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Beschreibung
Zusammenfassung:	Relaxed rolling: First‐principles MD simulations are used to compute the longitudinal quadrupolar relaxation of the 17O and 2H nuclei of liquid water at ambient conditions. The limits of the commonly assumed simple exponential decay of the EFG autocorrelation functions is elucidated (see graph) and their relation to the physics of the system is demonstrated.
ISSN:	1439-4235 1439-7641
DOI:	10.1002/cphc.200800435