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Ab initio study of the gas-phase equilibrium between (H2O)4 and (H2O)8

✍ Scribed by A.M. Ferrari; E. Garrone; P. Ugliengo

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 372 KB
Volume: 212
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85498-d

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✦ Synopsis

Ab initio techniques inclusive of electron correlation (MP2) are used to study the gas-phase dimerization of water tetramers (T) into octamers (0), which is relevant to a model for the specific heat of liquid water. The T species has one basic structure, whereas three different conformations for the 0 species have been investigated, the most stable having DZd symmetry. The dimerization enthalpy at 298 K is z -54 kJ mol-', which is about half the value adopted in an application of the model. Inspection of 0 structures shows that identity of the T species is lost if favor of strongly interacting pairs.

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