An additive scheme for resolving average optical rotatory power of a molecule into atomic contributions, based on the acceleration gauge for the electric dipole, and/or the torque formalism, has been applied to hydrogen peroxide. Extended calculations have been carried out to test the reliability of the partition method. Gross atomic isotropic contributions to the average molecular property from oxygen and hydrogen atoms have been evaluated. The force and torque gauges provide different numerical values for atomic contributions.
On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide / Ligabue, Andrea; Lazzeretti, Paolo; Mpb, Varela; Mb, Ferraro. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 116:15(2002), pp. 6427-6434. [10.1063/1.1461816]
On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
LIGABUE, Andrea;LAZZERETTI, Paolo;
2002
Abstract
An additive scheme for resolving average optical rotatory power of a molecule into atomic contributions, based on the acceleration gauge for the electric dipole, and/or the torque formalism, has been applied to hydrogen peroxide. Extended calculations have been carried out to test the reliability of the partition method. Gross atomic isotropic contributions to the average molecular property from oxygen and hydrogen atoms have been evaluated. The force and torque gauges provide different numerical values for atomic contributions.
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