dc.creator | Galbis Fuster, Elsa | es |
dc.creator | Hernández Cobos, Jorge | es |
dc.creator | Rodríguez Pappalardo, Rafael | es |
dc.creator | Sánchez Marcos, Enrique | es |
dc.date.accessioned | 2016-10-03T10:49:21Z | |
dc.date.available | 2016-10-03T10:49:21Z | |
dc.date.issued | 2014 | |
dc.identifier.citation | Galbis Fuster, E., Hernández Cobos, J., Rodríguez Pappalardo, 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. | |
dc.identifier.issn | 0021-9606 | es |
dc.identifier.uri | http://hdl.handle.net/11441/46773 | |
dc.description.abstract | 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 H2O for three of the intermolecular potentials predict an aquaion structure with coordination number close to 8 and average RCf–O in the range 2.43–2.48 Å, whereas the fourth one is closer to 9 with RCf–O = 2.54 Å. Simulated EXAFS spectra derived from the structural Monte Carlo distribution compares fairly well with the available experimental spectrum for the simulations bearing 8 water molecules. An angular distribution similar to that of a square antiprism is found for the octa-coordination. | es |
dc.description.sponsorship | Ministerio de Ciencia e Innovación CTQ2011-25932 | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Institute of Physics Publising LLC | es |
dc.relation.ispartof | Journal of Chemical Physics, 140 (21), 214104. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+ | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Orgánica y Farmacéutica | es |
dc.relation.projectID | CTQ2011-25932 | es |
dc.relation.publisherversion | https://dx.doi.org/10.1063/1.4879549 | es |
dc.identifier.doi | 10.1063/1.4879549 | es |
idus.format.extent | 11 p. | es |
dc.journaltitle | Journal of Chemical Physics | es |
dc.publication.volumen | 140 | es |
dc.publication.issue | 21 | es |
dc.publication.initialPage | 214104 | es |
dc.identifier.idus | https://idus.us.es/xmlui/handle/11441/46773 | |
dc.contributor.funder | Ministerio de Ciencia e Innovación (MICIN). España | |