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

Mostrar todas las versiones(3)

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 part...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Ligabue, A., Lazzeretti, P., Béccar Varela, M.P., Ferraro, M.B.
Formato:	Artículo publishedVersion
Publicado:	2002
Materias:	Convergence of numerical methods Hamiltonians Molecular dynamics Optical resolving power Optical rotation Torque Optical rotatory power Hydrogen peroxide
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_Ligabue http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v116_n15_p6427_Ligabue_oai
Aporte de:	Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires

id	I28-R145-paper_00219606_v116_n15_p6427_Ligabue_oai
record_format	dspace
spelling	I28-R145-paper_00219606_v116_n15_p6427_Ligabue_oai2020-10-19 Ligabue, A. Lazzeretti, P. Béccar Varela, M.P. Ferraro, M.B. 2002 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_Ligabue info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2002;116(15):6427-6434 Convergence of numerical methods Hamiltonians Molecular dynamics Optical resolving power Optical rotation Torque Optical rotatory power Hydrogen peroxide On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v116_n15_p6427_Ligabue_oai
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-145
collection	Repositorio Digital de la Universidad de Buenos Aires (UBA)
topic	Convergence of numerical methods Hamiltonians Molecular dynamics Optical resolving power Optical rotation Torque Optical rotatory power Hydrogen peroxide
spellingShingle	Convergence of numerical methods Hamiltonians Molecular dynamics Optical resolving power Optical rotation Torque Optical rotatory power Hydrogen peroxide Ligabue, A. Lazzeretti, P. Béccar Varela, M.P. Ferraro, M.B. On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
topic_facet	Convergence of numerical methods Hamiltonians Molecular dynamics Optical resolving power Optical rotation Torque Optical rotatory power Hydrogen peroxide
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.
format	Artículo Artículo publishedVersion
author	Ligabue, A. Lazzeretti, P. Béccar Varela, M.P. Ferraro, M.B.
author_facet	Ligabue, A. Lazzeretti, P. Béccar Varela, M.P. Ferraro, M.B.
author_sort	Ligabue, A.
title	On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of 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
publishDate	2002
url	http://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_Ligabue http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v116_n15_p6427_Ligabue_oai
work_keys_str_mv	AT ligabuea ontheresolutionoftheopticalrotatorypowerofchiralmoleculesintoatomictermsastudyofhydrogenperoxide AT lazzerettip ontheresolutionoftheopticalrotatorypowerofchiralmoleculesintoatomictermsastudyofhydrogenperoxide AT beccarvarelamp ontheresolutionoftheopticalrotatorypowerofchiralmoleculesintoatomictermsastudyofhydrogenperoxide AT ferraromb ontheresolutionoftheopticalrotatorypowerofchiralmoleculesintoatomictermsastudyofhydrogenperoxide
_version_	1766026564925915136

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

Ejemplares similares