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:(2002), pp. 6427-6434.

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.
116
6427
6434
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:(2002), pp. 6427-6434.
Ligabue, Andrea; Lazzeretti, Paolo; Mpb, Varela; Mb, Ferraro
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/307030
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 22
  • ???jsp.display-item.citation.isi??? 22
social impact