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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Detalles Bibliográficos
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
Descripción
Sumario: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.

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