TITLE

Proton-ordered models of ordinary ice for quantum-mechanical studies

AUTHOR(S)
Casassa, Silvia; Ugliengo, Piero
PUB. DATE
May 1997
SOURCE
Journal of Chemical Physics;5/15/1997, Vol. 106 Issue 19, p8030
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Discusses proton-ordered models of ordinary ice for quantum-mechanical studies. Bulk properties of C- and P-ice; Models of perfect ice surfaces; Substitutional NaOH and KOH in ice; Equilibrium geometry and the lattice energy of the ferro-electric proton-ordered phase; Anti-ferro-electric hypothetical phase.
ACCESSION #
4228038

 

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