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.

En:

J Chem Phys 2002;116(15):6427-6434

Fecha:

2002

Formato:

application/pdf

Tipo de documento:

info:eu-repo/semantics/article
info:ar-repo/semantics/artículo
info:eu-repo/semantics/publishedVersion

Descriptores:

Convergence of numerical methods - Hamiltonians - Molecular dynamics - Optical resolving power - Optical rotation - Torque - Optical rotatory power - Hydrogen peroxide

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.

Identificador(es):

http://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_Ligabue

Derechos:

info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar

Descargar texto: paper_00219606_v116_n15_p6427_Ligabue.oai

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Cita bibliográfica:

Ligabue, A. (2002). On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide (info:eu-repo/semantics/article). [consultado: ] Disponible en el Repositorio Digital Institucional de la Universidad de Buenos Aires: <http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&cl=CL1&d=paper_00219606_v116_n15_p6427_Ligabue_oai>