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Theoretical estimation of the ionization potential of water in condensed phase. I. Amorphous ice

โœ Scribed by Novakovskaya, Yu. V.

Book ID
110179976
Publisher
Springer
Year
2006
Weight
183 KB
Volume
42
Category
Article
ISSN
0033-1732

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โœ C. Gatti; B. Silvi; F. Colonna ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 415 KB

The effective dipole moment of the water molecule in the condensed phase has been evaluated from the periodic Hartree-Fock wavefunctions of ice VIII and prototype structures by integrating the dipole moment function over atomic basins. The calculated values appear to be rather sensitive to the struc