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標題: Linear atomization energy relationships for seven aqueous reactions of metal cations
作者: Chang, C.M.
關鍵字: atomization energy;metal cation;aqueous reaction;density functional;theory;density;approximation;molecules;models;water;ions
Project: Journal of Molecular Structure-Theochem
期刊/報告no:: Journal of Molecular Structure-Theochem, Volume 623, Page(s) 127-134.
For clarifying the nature of aqueous reactions, it is absolutely important to rationalize various chemical phenomena in water into a simple concept. However, none of the traditional models is suitable for use in simultaneously predicting different kinds of inorganic aqueous reactions. Here we show that the atomization energies of metal cations (AE(cation)) and metal monoaquo-complexes (AE(complex)) calculated with a non-local density functional method can supply the governing parameters for characterizing inorganic aqueous chemical reactions of metal cations. This approach, using a novel concept from atomistic viewpoints, incorporates conventional qualitative rationale and first-principles quantitative significance to elucidate seven kinds of chemical reactions that occur in aqueous environments. Deprotonation, precipitation, complexation, solvation, diffusion, adsorption and cation-exchange reaction of mono-, di- and tri-valent metal cations are examined collectively. It is useful to quantitatively comprehend the interdependence of various chemical phenomena and therefore is conducive to find out more unknown but essential correlations among different aqueous reactions. (C) 2002 Elsevier Science B.V. All rights reserved.
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(02)00690-5
Appears in Collections:土壤環境科學系

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