Title: Interpretation of vicinal spin-spin coupling constants in ethane via the current-density induced by nuclear magnetic dipoles
Authors: Soncini, Alessandro ×
Lazzeretti, P #
Issue Date: Jan-2005
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:409 issue:4-6 pages:177-186
Abstract: The indirect nuclear spin-spin coupling is rationalized via electronic current densities induced by nuclear magnetic dipoles. The coupling-density tensor, a function in real space obtained from the current density, visualizes fundamental aspects of the coupling mechanism. Magnetic group theory and current-density plots are used for discussing the Dirac-van Vleck vector model in the contact interaction. The Biot-Savart law is useful for understanding the sign of the contributions to the magnetic field at a nucleus from a given point of the current field. These tools are used to analyze the vicinal spin-spin coupling in ethane. (c) 2005 Elsevier B.V. All rights reserved.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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