Electron distribution in water
Top Cited Papers
- 17 May 2000
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 112 (21) , 9206-9208
- https://doi.org/10.1063/1.481541
Abstract
The x-ray structure factor of water measured under ambient conditions with synchrotron radiation is compared with those predicted on the basis of partial structure factors describing the nuclear positions obtained by neutron diffraction and of different assumptions for the electron distribution. The comparison indicates that a charge of approximately 0.5 e is transferred from each hydrogen atom to the oxygen on the same molecule, implying an effective dipole moment of 2.9 D, in good agreement with theoretical estimates.Keywords
This publication has 10 references indexed in Scilit:
- Structural, electronic, and bonding properties of liquid water from first principlesThe Journal of Chemical Physics, 1999
- Water Molecule Dipole in the Gas and in the Liquid PhasePhysical Review Letters, 1999
- Simulating Water and the Molecules of LifeScientific American, 1998
- Decompression-induced melting of ice IV and the liquid–liquid transition in waterNature, 1998
- Importance of Polarization Effects in Modeling the Hydrogen Bond in Water Using Classical Molecular Dynamics TechniquesThe Journal of Physical Chemistry B, 1998
- The Water Dipole Moment in Water ClustersScience, 1997
- A neutron scattering study of liquid D2O under pressure and at various temperaturesThe Journal of Chemical Physics, 1995
- Orientational correlation function for molecular liquids: The case of liquid waterThe Journal of Chemical Physics, 1994
- Liquid Water: Molecular Correlation Functions from X-Ray DiffractionThe Journal of Chemical Physics, 1971
- Compton Scattering Factors for Aspherical Free AtomsThe Journal of Chemical Physics, 1969