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Theoretica chimica acta

, Volume 30, Issue 3, pp 257–265 | Cite as

Proton magnetic shielding in H2O and (H2O)2

  • Michał Jaszuński
  • Andrzej J. Sadlej
Commentationes

Abstract

The proton magnetic shielding constants in the water molecule and its linear perpendicular dimer are computed from SCF-MO-LCGO wave functions by using the uncoupled Hartree-Fock variation-perturbation procedure due to Karplus and Kolker. The convergence of the calculated shielding constants as well as their gauge dependence is studied. The final results for 17-term polynomial variation function indicate that the best choice for the gauge origin corresponds to the molecular electronic centroid.

The calculated proton magnetic shielding constant in the water molecule is in remarkable agreement with experimental data and favourably compares with the best coupled Hartree-Fock results. It follows from the calculations for the water dimer that the H-bond NMR-shift amounts in this case —1.0 ppm and qualitatively agrees with the experimental data for the liquid water.

Key words

Proton magnetic shielding Hydrogen bond NMR shift of water molecule and dimer 

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Copyright information

© Springer-Verlag 1973

Authors and Affiliations

  • Michał Jaszuński
    • 1
  • Andrzej J. Sadlej
    • 1
  1. 1.Institute of Organic ChemistryPolish Academy of SciencesWarsaw 42Poland

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