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

被引：31

作者：

Schmidt, Jochen ^{[2
]}

Hutter, Juerg ^{[3
]}

Spiess, Hans-Wolfgang ^{[1
]}

Sebastiani, Daniel ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55021 Mainz, Germany

[2] FIAS, D-60438 Frankfurt, Germany

[3] Univ Zurich, PCI, CH-8057 Zurich, Switzerland

来源：

CHEMPHYSCHEM | 2008年 / 9卷 / 16期

关键词：

density functional calculations; liquids; molecular dynamics; NMR spectroscopy; solvation;

D O I：

10.1002/cphc.200800435

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (Graph Presented). © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：2313 / 2316

页数：4

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