Three-dimensional models of the quantum-mechanical current density induced in theelectrons of LiH, BeH2, and CO2 molecules by a magnetic field applied perpendicularly to the bond axis have been constructed at the Hartree-Fock level of accuracy. The topological features of the current density vector field are described via a stagnation graph that contains the isolated points and the lines at which the current vanishes, and by spatial and planar streamline plots.
Topological models of magnetic-field induced current-density field in small molecules / Pelloni, Stefano; Lazzeretti, Paolo; Zanasi, Riccardo. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 123:3-4(2009), pp. 353-364. [10.1007/s00214-009-0530-3]
Topological models of magnetic-field induced current-density field in small molecules
PELLONI, Stefano;LAZZERETTI, Paolo;ZANASI, Riccardo
2009
Abstract
Three-dimensional models of the quantum-mechanical current density induced in theelectrons of LiH, BeH2, and CO2 molecules by a magnetic field applied perpendicularly to the bond axis have been constructed at the Hartree-Fock level of accuracy. The topological features of the current density vector field are described via a stagnation graph that contains the isolated points and the lines at which the current vanishes, and by spatial and planar streamline plots.
Pubblicazioni consigliate
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
