On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide

Autores
Ligabue, A.; Lazzeretti, P.; Béccar Varela, M.P.; Ferraro, M.B.
Año de publicación
2002
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A scheme for resolving average optical rotatory power of a molecule into atomic contributions, applied to hydrogen peroxide, is presented. The scheme is based on the acceleration gauge for the electric dipole, and the torque formalism. Calculations are carried out to test the reliability of the partition method. The force and torque gauges provide different numerical values for atomic contributions.
Fil:Béccar Varela, M.P. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2002;116(15):6427-6434
Materia
Convergence of numerical methods
Hamiltonians
Molecular dynamics
Optical resolving power
Optical rotation
Torque
Optical rotatory power
Hydrogen peroxide
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v116_n15_p6427_Ligabue
Acceder
id BDUBAFCEN_4de2a05310bb4def1503ac012d9c11af
oai_identifier_str paperaa:paper_00219606_v116_n15_p6427_Ligabue
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxideLigabue, A.Lazzeretti, P.Béccar Varela, M.P.Ferraro, M.B.Convergence of numerical methodsHamiltoniansMolecular dynamicsOptical resolving powerOptical rotationTorqueOptical rotatory powerHydrogen peroxideA scheme for resolving average optical rotatory power of a molecule into atomic contributions, applied to hydrogen peroxide, is presented. The scheme is based on the acceleration gauge for the electric dipole, and the torque formalism. Calculations are carried out to test the reliability of the partition method. The force and torque gauges provide different numerical values for atomic contributions.Fil:Béccar Varela, M.P. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.2002info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_LigabueJ Chem Phys 2002;116(15):6427-6434reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-09-29T13:42:52Zpaperaa:paper_00219606_v116_n15_p6427_LigabueInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-09-29 13:42:53.579Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
title On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
spellingShingle On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
Ligabue, A.
Convergence of numerical methods
Hamiltonians
Molecular dynamics
Optical resolving power
Optical rotation
Torque
Optical rotatory power
Hydrogen peroxide
title_short On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
title_full On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
title_fullStr On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
title_full_unstemmed On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
title_sort On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
dc.creator.none.fl_str_mv Ligabue, A.
Lazzeretti, P.
Béccar Varela, M.P.
Ferraro, M.B.
author Ligabue, A.
author_facet Ligabue, A.
Lazzeretti, P.
Béccar Varela, M.P.
Ferraro, M.B.
author_role author
author2 Lazzeretti, P.
Béccar Varela, M.P.
Ferraro, M.B.
author2_role author
author
author
dc.subject.none.fl_str_mv Convergence of numerical methods
Hamiltonians
Molecular dynamics
Optical resolving power
Optical rotation
Torque
Optical rotatory power
Hydrogen peroxide
topic Convergence of numerical methods
Hamiltonians
Molecular dynamics
Optical resolving power
Optical rotation
Torque
Optical rotatory power
Hydrogen peroxide
dc.description.none.fl_txt_mv A scheme for resolving average optical rotatory power of a molecule into atomic contributions, applied to hydrogen peroxide, is presented. The scheme is based on the acceleration gauge for the electric dipole, and the torque formalism. Calculations are carried out to test the reliability of the partition method. The force and torque gauges provide different numerical values for atomic contributions.
Fil:Béccar Varela, M.P. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description A scheme for resolving average optical rotatory power of a molecule into atomic contributions, applied to hydrogen peroxide, is presented. The scheme is based on the acceleration gauge for the electric dipole, and the torque formalism. Calculations are carried out to test the reliability of the partition method. The force and torque gauges provide different numerical values for atomic contributions.
publishDate 2002
dc.date.none.fl_str_mv 2002
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_Ligabue
url http://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_Ligabue
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv J Chem Phys 2002;116(15):6427-6434
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
_version_ 1844618734208024576
score 13.070432

Publicaciones similares