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Ab initio study of the reaction mechanism of water dissociation into the ionic species OH− and H3O+

✍ Scribed by R. Cárdenas; J. Lagúnez-Otero; A. Flores-Rivero

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
175 KB
Volume
68
Category
Article
ISSN
0020-7608

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✦ Synopsis

A reaction mechanism of water dissociation is proposed where solvent effects are accounted for via a minimum stable model that considers the interaction of Ž . five water molecules. It is based on the fully self-consistent field SCF optimized structures of the reactant, product, and transition state, the calculations being at the w Hartree᎐Fock and configuration interaction level Møller᎐Plesset second-order Ž . Ž .x perturbation MP2 and coupled-cluster single and double excitations CCSD . They were performed with four different basis sets that included polarized and diffuse orbitals. The dissociative mechanism leads to the ionic species OH y q H O q as stable 3 products and upon analysis of the energy hypersurface, a transition state is found which yields an activation barrier of 21.2 kcalrmol. This value is in good agreement with the experimentally determined enthalpy for the reaction. The contribution of the aggregation energy is emphasized.

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