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

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...

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Detalles Bibliográficos
Autores principales:	Beccar Varela, Maria Pia, Ferraro, Marta Beatriz
Publicado:	2002
Materias:	Convergence of numerical methods Hamiltonians Molecular dynamics Optical resolving power Optical rotation Torque Optical rotatory power Hydrogen peroxide
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v116_n15_p6427_Ligabue http://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_Ligabue
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00219606_v116_n15_p6427_Ligabue
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spelling	paper:paper_00219606_v116_n15_p6427_Ligabue2023-06-08T14:44:04Z On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide Beccar Varela, Maria Pia Ferraro, Marta Beatriz Convergence of numerical methods Hamiltonians Molecular dynamics Optical resolving power Optical rotation Torque Optical rotatory power Hydrogen peroxide 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. 2002 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v116_n15_p6427_Ligabue http://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_Ligabue
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (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 Beccar Varela, Maria Pia Ferraro, Marta Beatriz 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.
author	Beccar Varela, Maria Pia Ferraro, Marta Beatriz
author_facet	Beccar Varela, Maria Pia Ferraro, Marta Beatriz
author_sort	Beccar Varela, Maria Pia
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	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v116_n15_p6427_Ligabue http://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_Ligabue
work_keys_str_mv	AT beccarvarelamariapia ontheresolutionoftheopticalrotatorypowerofchiralmoleculesintoatomictermsastudyofhydrogenperoxide AT ferraromartabeatriz ontheresolutionoftheopticalrotatorypowerofchiralmoleculesintoatomictermsastudyofhydrogenperoxide
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On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide

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