Mostrar el registro sencillo del ítem

The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling

hal.structure.identifierInstitut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
dc.contributor.authorBORDAT, Patrice
hal.structure.identifierInstitut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
dc.contributor.authorBÉGUÉ, Didier
hal.structure.identifierInstitut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
dc.contributor.authorBROWN, Ross
hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
dc.contributor.authorMARBEUF, Alain
hal.structure.identifierInstitut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
dc.contributor.authorCARDY, Henri
hal.structure.identifierInstitut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
dc.contributor.authorBARAILLE, Isabelle
dc.date.created2011-04-20
dc.date.issued2012
dc.identifier.issn0020-7608
dc.description.abstractEnSupercritical water was analyzed recently as a gas of small clusters of waters linked to each other by intermolecular hydrogen-bonds, but unexpected "linear" conformations of clusters are required to reproduce the infra-red (IR) spectra of the supercritical state. Aiming at a better understanding of clusters in supercritical water, this work presents a strategy combining classical molecular dynamics to explore the potential energy landscape of water clusters with quantum mechanical calculation of their IR spectra. For this purpose, we have developed an accurate and flexible force field of water based on the TIP5P 5-site model. Water dimers and trimers obtained with this improved force field compare well with the quantum mechanically optimized clusters. Exploration by simulated annealing of the potential energy surface of the classical force field reveals a new trimer conformation whose IR response determined from quantum calculations could play a role in the IR spectra of supercritical water.
dc.language.isoen
dc.publisherWiley
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/
dc.subject.enwater clusters
dc.subject.ensupercritical fluid
dc.subject.enquantum chemistry
dc.subject.enmolecular dynamics
dc.title.enThe IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling
dc.typeArticle de revue
dc.identifier.doi10.1002/qua.23286
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalInternational Journal of Quantum Chemistry
bordeaux.page2578-2584
bordeaux.volume112
bordeaux.issue13
bordeaux.peerReviewedoui
hal.identifierhal-00713263
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00713263v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=International%20Journal%20of%20Quantum%20Chemistry&rft.date=2012&rft.volume=112&rft.issue=13&rft.spage=2578-2584&rft.epage=2578-2584&rft.eissn=0020-7608&rft.issn=0020-7608&rft.au=BORDAT,%20Patrice&B%C3%89GU%C3%89,%20Didier&BROWN,%20Ross&MARBEUF,%20Alain&CARDY,%20Henri&rft.genre=article


Archivos en el ítem

ArchivosTamañoFormatoVer

No hay archivos asociados a este ítem.

Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem