EnglishA 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.
| Data di pubblicazione: | 2008 |
| Titolo: | Topology of magnetic-field induced electron current density in the cubane molecule |
| Autore/i: | S., PELLONI; LAZZERETTI, Paolo |
| Autore/i UNIMORE: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1063/1.2918730 |
| Rivista: | |
| Volume: | 128 |
| Pagina iniziale: | 194305-1 |
| Pagina finale: | 194305-10 |
| Codice identificativo ISI: | WOS:000256205200018 |
| Codice identificativo Scopus: | 2-s2.0-44349143258 |
| Codice identificativo Pubmed: | 18500863 |
| Citazione: | 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. |
| Tipologia | Articolo su rivista |
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