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Ab-initio Study of NMR Chemical Shifts of Water Under Normal and Supercritical Conditions

✍ Scribed by Daniel Sebastiani; Michele Parrinello

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
113 KB
Volume
3
Category
Article
ISSN
1439-4235

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✦ Synopsis

We present a theoretical investigation of the hydrogen nuclear magnetic resonance (NMR) chemical shift and the magnetic susceptibility of normal and supercritical water using a recently developed ab initio approach in the framework of density functional perturbation theory. The results are in very good agreement with experiment. The shifts can be used to determine whether the atomic configurations, taken from a first principles simulation, give a good description of the system on a microscopic scale. In particular, the hydrogen chemical shifts are very sensitive to the character of the hydrogen bond network, which plays a crucial role in the macroscopic properties of liquid water under normal and supercritical conditions.

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