Ab initio study of the gas-phase equilib
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A.M. Ferrari; E. Garrone; P. Ugliengo
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Article
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1993
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Elsevier Science
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English
β 372 KB
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