Approaches to the calculation of magnetizabilityand nuclear magnetic shieldings in a molecule, based oncontinuous translation of the origin of the magnetic fieldinducedelectronic current density, are reviewed. The connectionsamong apparently unrelated philosophies (Geertsenpropagator methods, Keith-Bader continuous set of gaugetransformations, and analytical reformulation by Lazzeretti,Malagoli, and Zanasi) are emphasized, and a unitary theoreticalscheme is given.
Methods of continuous translation of the origin of the current density revisited / Lazzeretti, Paolo. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 131:(2012), pp. 1222-1-1222-12. [10.1007/s00214-012-1222-y]
Methods of continuous translation of the origin of the current density revisited
LAZZERETTI, Paolo
2012
Abstract
Approaches to the calculation of magnetizabilityand nuclear magnetic shieldings in a molecule, based oncontinuous translation of the origin of the magnetic fieldinducedelectronic current density, are reviewed. The connectionsamong apparently unrelated philosophies (Geertsenpropagator methods, Keith-Bader continuous set of gaugetransformations, and analytical reformulation by Lazzeretti,Malagoli, and Zanasi) are emphasized, and a unitary theoreticalscheme is given.Pubblicazioni consigliate
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