{ "dc.contributor.author": "Luis Luis, Josep Maria" , "dc.contributor.author": "Duran i Portas, Miquel" , "dc.contributor.author": "Champagne, Benoît" , "dc.contributor.author": "Kirtman, Bernard" , "dc.date.accessioned": "2011-02-08T11:34:22Z" , "dc.date.available": "2010-12-14T12:53:10Z" , "dc.date.available": "2011-02-08T11:34:22Z" , "dc.date.issued": "2000" , "dc.identifier.citation": "Luis, J.M., Duran, M., Champagne, B., i Kirtman, B. (2000). Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates. Journal of Chemical Physics, 113 (13), 5203-5213. Recuperat 8 febrer 2011,a http://link.aip.org/link/JCPSA6/v113/i13/p5203/s1" , "dc.identifier.issn": "0021-9606 (versió paper)" , "dc.identifier.issn": "1089-7690 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/3226" , "dc.description.abstract": "An analytical set of field-induced coordinates is defined and is used to show that the vibrational degrees of freedom required to completely describe nuclear relaxation polarizabilities and hyperpolarizabilities is reduced from 3N-6 to a relatively small number. As this number does not depend upon the size of the molecule, the process provides computational advantages. A method is provided to separate anharmonic contributions from harmonic contributions as well as effective mechanical from electrical anharmonicity. The procedures are illustrated by Hartree-Fock calculations, indicating that anharmonicity can be very important" , "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/10.1063/1.1290022" , "dc.relation.ispartof": "© Journal of Chemical Physics, 2000, vol. 113, núm. 13, p. 5203-5213" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Aproximació, Teoria de l'" , "dc.subject": "Dinàmica molecular" , "dc.subject": "Enllaços químics" , "dc.subject": "Estructura molecular" , "dc.subject": "Molècules" , "dc.subject": "Transformacions (Matemàtica)" , "dc.subject": "Polarització (Electricitat)" , "dc.subject": "Approximation theory" , "dc.subject": "Chemical bonds" , "dc.subject": "Molecular structure" , "dc.subject": "Molecular dynamics" , "dc.subject": "Molecules" , "dc.subject": "Polarization (Electricity)" , "dc.subject": "Transformations (Mathematics)" , "dc.title": "Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/openAccess" , "dc.identifier.doi": "http://dx.doi.org/10.1063/1.1290022" , "dc.identifier.idgrec": "002854" }