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

Topology of magnetic-field induced electron current density in the cubane molecule. Research Abstract Details 

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Topology of magnetic-field induced electron current density in the cubane molecule. Abstract Text:

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

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Topology of magnetic-field induced electron current density in the cubane molecule. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 128

Page Numbers: 194305

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ISSN: 0021-9606

DAY: 21

MONTH: May

YEAR: 2008

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

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LANGUAGE: eng

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Grant and Affiliation Information for Topology of magnetic-field induced electron current density in the cubane molecule.

AFFILIATION: Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy.

Country: United States

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MEDLINETA: J Chem Phys

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