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: JOUR
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
id todo:paper_00219606_v116_n15_p6427_Ligabue
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spelling todo:paper_00219606_v116_n15_p6427_Ligabue2023-10-03T14:24:01Z On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide 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. JOUR 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)
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 JOUR
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
url http://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_Ligabue
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