ISSN:
1432-2234
Keywords:
Water lattices
;
Ice-like structures
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Molecular orbital (MO) calculations were carried out on a series of ice-I h and ice-I c type lattices. These lattices were assigned dimensions which approximate conditions in liquid water (O-O = 2.86 Å) and, in addition, the dimensions of the ice-I h lattices were changed to ascertain the influence of lattice expansion and contraction. Component parts of several lattices were investigated as were lattices lacking one or two individual monomeric units. Results are in accord with current experimental approximations. As the ice-I h lattice is expanded, the stabilization energy diminishes. In the liquid model, ice-I h structures are generally more stable than those of ice-I c ; component rings of the lattice models of ice-I c determine the stabilities of these models, and a stable ring system can stabilize an unstable system. An ice-I h lattice model lacking a single monomer is stable. The trend of charges at the oxygen centres closely correlates with the charges on the central oxygen atom of the appropriate trimer.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00581465
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