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Interatomic potential for germanium dioxide fitted to an ab-initio energy surface

✍ Scribed by R.D. Oeffner; S.R. Elliott


Book ID
108314230
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
44 KB
Volume
121-122
Category
Article
ISSN
0010-4655

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A potential function expressed by intermolecular overlap integrals between localized molecular orbitals for water is proposed for liquid state simulations. The parameters for the potential function are calculated using the interaction energies resulting from ab initio calculations based on the MetIl