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. - 128:19(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.
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