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dc.contributor.CRUESPUniversidade Estadual de Campinaspt
dc.typeArtigo de periódicopt
dc.titleA simulation study of the optical Kerr effect in liquid waterpt
dc.contributor.authorSonoda, MTpt
dc.contributor.authorVechi, SMpt
dc.contributor.authorSkaf, MSpt
unicamp.author.emailskaf@iqm.unicamp.brpt
unicamp.authorUniv Estadual Campinas, Inst Quim, BR-13084971 Campinas, SP, Brazilpt
dc.subject.wosPolarizability Anisotropy Relaxationpt
dc.subject.wosMolecular-dynamics Simulationpt
dc.subject.wosDepolarized Light-scatteringpt
dc.subject.wosPeriodic Boundary-conditionspt
dc.subject.wosHydrogen-bonding Liquidspt
dc.subject.wosComputer-simulationpt
dc.subject.wosDielectric-propertiespt
dc.subject.wosRaman-spectrapt
dc.subject.wosElectrostatic Systemspt
dc.subject.wosLibrational Regionspt
dc.description.abstractA molecular dynamics simulation study is presented for the dynamics of the polarizability anisotropy of liquid water using the SPC/E model and a dipolar induction scheme that involves the intrinsic polarizability and first hyperpolarizability tensors obtained from ab initio quantum chemical calculations at the MP2/6- 311++G(d, p) level. The time-correlation functions for the collective polarizability anisotropy, the optical Kerr effect response, and the frequency spectra are analyzed in terms of the intrinsic and induced polarizability contributions. At short times, the simulated Kerr nuclear response exhibits maxima near 15, 50 and 180 fs, followed by a diffusive tail which has been fitted by a bi-exponential with time constants ca. 0.4 and 2.5 ps. The short time features are in good agreement with available simulation and experimental results. The agreement with experiments is less satisfactory for the diffusive components. The main features of the frequency spectrum include a rotational-diffusion peak centered around 3 cm(-1), a collision-induced ( hindered translations) band near 200 cm(-1), and a broad librational band at 450 cm(-1). The simulation results are in good agreement with experimental frequency spectra obtained from Kerr effect and related spectroscopies, but fail to reproduce the experimental band near 60 cm(-1).pt
dc.description.noteo TEXTO COMPLETO DESTE ARTIGO, ESTARÁ DISPONÍVEL À PARTIR DE AGOSTO DE 2015.pt
dc.relation.ispartofPhysical Chemistry Chemical Physicspt_BR
dc.relation.ispartofabbreviationPhys. Chem. Chem. Phys.pt
dc.publisher.cityCambridgept
dc.publisher.countryInglaterrapt
dc.publisherRoyal Soc Chemistrypt
dc.date.issued2005pt
dc.identifier.citationPhysical Chemistry Chemical Physics. Royal Soc Chemistry, v. 7, n. 6, n. 1176, n. 1180, 2005.pt
dc.language.isoenpt
dc.description.volume7pt
dc.description.issuenumber6pt
dc.description.initialpage1176pt
dc.description.lastpage1180pt
dc.rightsembargopt
dc.sourceWeb of Sciencept
dc.identifier.issn1463-9076pt
dc.identifier.wosidWOS:000227386800014pt
dc.identifier.doi10.1039/b417147kpt
dc.date.available2014-11-17T07:30:07Z
dc.date.available2015-11-26T16:41:11Z-
dc.date.accessioned2014-11-17T07:30:07Z
dc.date.accessioned2015-11-26T16:41:11Z-
dc.description.provenanceMade available in DSpace on 2014-11-17T07:30:07Z (GMT). No. of bitstreams: 1 WOS000227386800014.pdf: 584681 bytes, checksum: 6a6d71d6d32f0c3cfef7c1fde858e46f (MD5) Previous issue date: 2005en
dc.description.provenanceMade available in DSpace on 2015-11-26T16:41:11Z (GMT). No. of bitstreams: 2 WOS000227386800014.pdf: 584681 bytes, checksum: 6a6d71d6d32f0c3cfef7c1fde858e46f (MD5) WOS000227386800014.pdf.txt: 29641 bytes, checksum: bf6b6fcc31c9ff508b847f45f4c3a9d3 (MD5) Previous issue date: 2005en
dc.identifier.urihttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/53798pt_BR
dc.identifier.urihttp://www.repositorio.unicamp.br/handle/REPOSIP/53798
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/53798-
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