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Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons48738

Sebastiani,  Daniel
MPI for Polymer Research, Max Planck Society;

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Sebastiani, D., & Parrinello, M. (2002). Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions. ChemPhysChem, 3(8), 675-679.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-6549-D
Abstract
We present a theoretical investigation of the hydrogen nuclear magnetic resonance (NMR) chemical shift and the magnetic susceptibility of normal and supercritical water usinf 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 comfigurations, 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 te macroscopic properties of liquid water under normal and supercritical conditions.