Electron distribution in water

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...

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Veröffentlicht in:The Journal of chemical physics 2000-06, Vol.112 (21), p.9206-9208
Hauptverfasser: Badyal, Y. S., Saboungi, M.-L., Price, D. L., Shastri, S. D., Haeffner, D. R., Soper, A. K.
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.481541