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Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+

Opened Access Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+

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Autor: Galbis Fuster, Elsa
Hernández Cobos, Jorge
Papalardo, R.
Sánchez Marcos, Enrique
Departamento: Universidad de Sevilla. Departamento de Química Orgánica y Farmacéutica
Fecha: 2014
Publicado en: Journal of Chemical Physics, 140 (21), 214104-.
Tipo de documento: Artículo
Resumen: This work proposes a new methodology to build interaction potentials between a highly charged metal cation and water molecules. These potentials, which can be used in classical computer simu- lations, have been fitted to reproduce quantum mechanical interaction energies (MP2 and BP86) for a wide range of [M(H2O)n]m+(H2O)l clusters (n going from 6 to 10 and l from 0 to 18). A flexible and polarizable water shell model (Mobile Charge Density of Harmonic Oscillator) has been coupled to the cation-water potential. The simultaneous consideration of poly-hydrated clusters and the polarizability of the interacting particles allows the inclusion of the most important many-body effects in the new polarizable potential. Applications have been centered on the californium, Cf(III) the heaviest actinoid experimentally studied in solution. Two different strategies to select a set of about 2000 structures which are used for the potential building were checked. Monte Carlo simulations of Cf(III)+500 ...
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Cita: Galbis Fuster, E., Hernández Cobos, J., Papalardo, R. y Sánchez Marcos, E. (2014). Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+. Journal of Chemical Physics, 140 (21), 214104-.
Tamaño: 1.832Mb
Formato: PDF

URI: http://hdl.handle.net/11441/46773

DOI: http://dx.doi.org/10.1063/1.4879549

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