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

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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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Autores principales: Ligabue, A., Lazzeretti, P., Béccar Varela, M.P., Ferraro, M.B.
Formato: Artículo publishedVersion
Lenguaje:Inglés
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
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paperaa:paper_00219606_v116_n15_p6427_Ligabue2023-06-12T16:43:08Z On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide J Chem Phys 2002;116(15):6427-6434 Ligabue, A. Lazzeretti, P. Béccar Varela, M.P. Ferraro, M.B. 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 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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)
language Inglés
orig_language_str_mv eng
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
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