A spatial model of the electronic current density induced in the cubane molecule by applying anexternal magnetic-field has been constructed employing quantum mechanical methods at theHartree–Fock level of accuracy. The topological features of the current density vector field aredescribed via a stagnation graph that shows the isolated points and the lines at which the currentvanishes. Shielding density maps based on the differential Biot–Savart law, along with a collectionof current density maps, explain magnetic shielding at hydrogen and carbon nuclei, and virtualshielding at ring and cage centers.

Topology of magnetic-field induced electron current density in the cubane molecule / S., Pelloni; Lazzeretti, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 128:(2008), pp. 194305-1-194305-10. [10.1063/1.2918730]

Topology of magnetic-field induced electron current density in the cubane molecule

LAZZERETTI, Paolo
2008

Abstract

A spatial model of the electronic current density induced in the cubane molecule by applying anexternal magnetic-field has been constructed employing quantum mechanical methods at theHartree–Fock level of accuracy. The topological features of the current density vector field aredescribed via a stagnation graph that shows the isolated points and the lines at which the currentvanishes. Shielding density maps based on the differential Biot–Savart law, along with a collectionof current density maps, explain magnetic shielding at hydrogen and carbon nuclei, and virtualshielding at ring and cage centers.
2008
128
194305-1
194305-10
Topology of magnetic-field induced electron current density in the cubane molecule / S., Pelloni; Lazzeretti, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 128:(2008), pp. 194305-1-194305-10. [10.1063/1.2918730]
S., Pelloni; Lazzeretti, Paolo
File in questo prodotto:
Non ci sono file associati a questo prodotto.
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/11380/421775
Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 20
  • ???jsp.display-item.citation.isi??? 20
social impact