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

Sebastiani, D., & Parrinello, M. (2002). Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions. ChemPhysChem, 3(8), 675-679. doi:10.1002/1439-7641(20020816)3:8<675:AID-CPHC675>3.0.CO;2-O.

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 Creators:
Sebastiani, Daniel1, Author              
Parrinello, M., Author
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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Free keywords: density functional theory; hydrogen bonds; NMR spectroscopy; supercritical fluids; water chemistry
 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.

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Language(s): eng - English
 Dates: 2002-08-16
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: eDoc: 28643
ISI: 000177669100005
Other: P-02-85
DOI: 10.1002/1439-7641(20020816)3:8<675::AID-CPHC675>3.0.CO;2-O
 Degree: -

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Title: ChemPhysChem
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Weinheim, Germany : Wiley-VCH
Pages: - Volume / Issue: 3 (8) Sequence Number: - Start / End Page: 675 - 679 Identifier: ISSN: 1439-4235
CoNE: https://pure.mpg.de/cone/journals/resource/954925409790