title: Hydration of hydrogentungstate anions at different ph conditions: a car-parrinello molecular dynamics study.
abstract: Standard density functional theory calculations with a continuous model of solvation as well as Car-Parrinello molecular dynamics simulations with explicit solvent molecules are carried out to analyze the effect of the pH of the solution on the coordination sphere of the W (VI) ion. Both methodologies agree in predicting an expansion of the coordination sphere of the W (VI) ion upon a decrease in the pH. Continuous solvation models, however, are unable to predict as stable some structural isomers of a hydrated hydrogentungstate anion and tungstic acid.
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, C/Marcel.lí Domingo s/n, 43007 Tarragona, Spain.
authors.forename: Antonio
authors.initials: A
authors.lastname: Rodríguez-Fortea
authors.forename: Laia
authors.initials: L
authors.lastname: Vilà-Nadal
authors.forename: Josep M
authors.initials: JM
authors.lastname: Poblet