{ "dc.contributor.author": "Torrent Sucarrat, Miquel" , "dc.contributor.author": "Luis Luis, Josep Maria" , "dc.contributor.author": "Kirtman, Bernard" , "dc.date.accessioned": "2011-03-21T11:26:27Z" , "dc.date.available": "2010-12-14T12:56:22Z" , "dc.date.available": "2011-03-21T11:26:27Z" , "dc.date.issued": "2005" , "dc.identifier.citation": "Torrent-Sucarrat, M., Luis, J.M., i Kirtman, B. (2005). Variational calculation of vibrational linear and nonlinear optical properties. Journal of Chemical Physics, 122 (20), 204108. Recuperat 24 març 2011, a http://link.aip.org/link/doi/10.1063/1.1909031" , "dc.identifier.issn": "0021-9606 (versió paper)" , "dc.identifier.issn": "1089-7690 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/3275" , "dc.description.abstract": "A variational approach for reliably calculating vibrational linear and nonlinear optical properties of molecules with large electrical and/or mechanical anharmonicity is introduced. This approach utilizes a self-consistent solution of the vibrational Schrödinger equation for the complete field-dependent potential-energy surface and, then, adds higher-level vibrational correlation corrections as desired. An initial application is made to static properties for three molecules of widely varying anharmonicity using the lowest-level vibrational correlation treatment (i.e., vibrational Møller-Plesset perturbation theory). Our results indicate when the conventional Bishop-Kirtman perturbation method can be expected to break down and when high-level vibrational correlation methods are likely to be required. Future improvements and extensions are discussed" , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "American Institute of Physics" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1909031" , "dc.relation.ispartof": "© Journal of Chemical Physics, 2005, vol. 122, núm. 20" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Perturbation (Mathematics)" , "dc.subject": "Anàlisi harmònica" , "dc.subject": "Aproximació, Teoria de l'" , "dc.subject": "Càlcul de variacions" , "dc.subject": "Dinàmica molecular" , "dc.subject": "Holografia" , "dc.subject": "Models lineals (Estadística)" , "dc.subject": "Pertorbació (Matemàtica)" , "dc.subject": "Polarització (Electricitat)" , "dc.subject": "Approximation theory" , "dc.subject": "Calculus of variations" , "dc.subject": "Harmonic analysis" , "dc.subject": "Holography" , "dc.subject": "Linear models (Statistics)" , "dc.subject": "Molecular dynamics" , "dc.subject": "Polarization (Electricity)" , "dc.title": "Variational calculation of vibrational linear and nonlinear optical properties" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/openAccess" , "dc.identifier.doi": "http://dx.doi.org/10.1063/1.1909031" , "dc.identifier.idgrec": "002893" }