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Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles
Author(s) -
Schmidt Jochen,
Hutter Jürg,
Spiess HansWolfgang,
Sebastiani Daniel
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800435
Subject(s) - isotropy , relaxation (psychology) , autocorrelation , statistical physics , exponential function , physics , condensed matter physics , computational chemistry , molecular physics , chemical physics , materials science , chemistry , quantum mechanics , mathematics , mathematical analysis , psychology , social psychology , statistics
Relaxed rolling: First‐principles MD simulations are used to compute the longitudinal quadrupolar relaxation of the 17 O and 2 H 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.