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Abstract:

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.

Registro:

Documento: Artículo
Título:On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
Autor:Ligabue, A.; Lazzeretti, P.; Béccar Varela, M.P.; Ferraro, M.B.
Filiación:Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires Ciudad Universitaria Pab. I, (1428) Buenos Aires, Argentina
Palabras clave:Convergence of numerical methods; Hamiltonians; Molecular dynamics; Optical resolving power; Optical rotation; Torque; Optical rotatory power; Hydrogen peroxide
Año:2002
Volumen:116
Número:15
Página de inicio:6427
Página de fin:6434
DOI: http://dx.doi.org/10.1063/1.1461816
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v116_n15_p6427_Ligabue.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v116_n15_p6427_Ligabue

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Citas:

---------- APA ----------
Ligabue, A., Lazzeretti, P., Béccar Varela, M.P. & Ferraro, M.B. (2002) . On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide. Journal of Chemical Physics, 116(15), 6427-6434.
http://dx.doi.org/10.1063/1.1461816
---------- CHICAGO ----------
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" . Journal of Chemical Physics 116, no. 15 (2002) : 6427-6434.
http://dx.doi.org/10.1063/1.1461816
---------- MLA ----------
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" . Journal of Chemical Physics, vol. 116, no. 15, 2002, pp. 6427-6434.
http://dx.doi.org/10.1063/1.1461816
---------- VANCOUVER ----------
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. J Chem Phys. 2002;116(15):6427-6434.
http://dx.doi.org/10.1063/1.1461816