Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3

A general reduced dimensionality finite field nuclear relaxation method for calculating vibrational nonlinear optical properties of molecules with large contributions due to anharmonic motions is introduced. In an initial application to the umbrella (inversion) motion of NH3 it is found that difficu...

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Detalles Bibliográficos
Autores: Luis Luis, Josep Maria, Reis, Heribert, Papadopoulos, Manthos G., Kirtman, Bernard
Tipo de recurso: artículo
Fecha de publicación:2009
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/3243
Acceso en línea:http://hdl.handle.net/10256/3243
Access Level:acceso abierto
Palabra clave:Amoníac
Dinàmica molecular
Molècules
Òptica no lineal
Ammonia
Molecules
Molecular dynamics
Nonlinear optics
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spelling Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3Luis Luis, Josep MariaReis, HeribertPapadopoulos, Manthos G.Kirtman, BernardAmoníacDinàmica molecularMolèculesÒptica no linealAmmoniaMoleculesMolecular dynamicsNonlinear opticsA general reduced dimensionality finite field nuclear relaxation method for calculating vibrational nonlinear optical properties of molecules with large contributions due to anharmonic motions is introduced. In an initial application to the umbrella (inversion) motion of NH3 it is found that difficulties associated with a conventional single well treatment are overcome and that the particular definition of the inversion coordinate is not important. Future applications are describedAmerican Institute of Physics2009info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10256/3243http://hdl.handle.net/10256/3243© Journal of Chemical Physics, 2009, vol. 131, núm. 3Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.3171615info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/eissn/1089-7690Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physicsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/32432026-05-29T05:05:01Z
dc.title.none.fl_str_mv Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
title Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
spellingShingle Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
Luis Luis, Josep Maria
Amoníac
Dinàmica molecular
Molècules
Òptica no lineal
Ammonia
Molecules
Molecular dynamics
Nonlinear optics
title_short Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
title_full Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
title_fullStr Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
title_full_unstemmed Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
title_sort Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
dc.creator.none.fl_str_mv Luis Luis, Josep Maria
Reis, Heribert
Papadopoulos, Manthos G.
Kirtman, Bernard
author Luis Luis, Josep Maria
author_facet Luis Luis, Josep Maria
Reis, Heribert
Papadopoulos, Manthos G.
Kirtman, Bernard
author_role author
author2 Reis, Heribert
Papadopoulos, Manthos G.
Kirtman, Bernard
author2_role author
author
author
dc.subject.none.fl_str_mv Amoníac
Dinàmica molecular
Molècules
Òptica no lineal
Ammonia
Molecules
Molecular dynamics
Nonlinear optics
topic Amoníac
Dinàmica molecular
Molècules
Òptica no lineal
Ammonia
Molecules
Molecular dynamics
Nonlinear optics
description A general reduced dimensionality finite field nuclear relaxation method for calculating vibrational nonlinear optical properties of molecules with large contributions due to anharmonic motions is introduced. In an initial application to the umbrella (inversion) motion of NH3 it is found that difficulties associated with a conventional single well treatment are overcome and that the particular definition of the inversion coordinate is not important. Future applications are described
publishDate 2009
dc.date.none.fl_str_mv 2009
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/3243
http://hdl.handle.net/10256/3243
url http://hdl.handle.net/10256/3243
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3171615
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/eissn/1089-7690
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv © Journal of Chemical Physics, 2009, vol. 131, núm. 3
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.81155

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