Mathematical tools for solving the real autonomous system of linear differential equations for the trajectories of electrons in a molecule in the presence of magnetic field are analyzed in Sec. 2. Methods based on the Runge-Kutta integration have been developed for the quantum mechanical current density evaluated via approximate coupled Hartree-Fock perturbation theory. Shubnikov theory of magnetic groups has been examined in Sec. 3 to predict the essential features of the current density vector field. The results of a large basis set calculation on benzene and borazine are reported in Sec. 4.

Electronic Current Density Induced by Magnetic Fields and Magnetic Moments in Molecules / Lazzeretti, Paolo; M., Malagoli; R., Zanasi. - STAMPA. - 386:(1993), pp. 163-190. (Intervento presentato al convegno NATO ADVANCED RESEARCH WORKSHOP ON CALCULATION OF NMR SHIELDING CONSTANTS AND THEIR USE IN DETERMINATION OF GEOMETRIC AND ELECTRONIC STRUCTURES OF MOLECULARS AND SOLIDS tenutosi a COLLEGE PARK, MD nel UL 20-24, 1992).

Electronic Current Density Induced by Magnetic Fields and Magnetic Moments in Molecules

LAZZERETTI, Paolo;
1993

Abstract

Mathematical tools for solving the real autonomous system of linear differential equations for the trajectories of electrons in a molecule in the presence of magnetic field are analyzed in Sec. 2. Methods based on the Runge-Kutta integration have been developed for the quantum mechanical current density evaluated via approximate coupled Hartree-Fock perturbation theory. Shubnikov theory of magnetic groups has been examined in Sec. 3 to predict the essential features of the current density vector field. The results of a large basis set calculation on benzene and borazine are reported in Sec. 4.
1993
NATO ADVANCED RESEARCH WORKSHOP ON CALCULATION OF NMR SHIELDING CONSTANTS AND THEIR USE IN DETERMINATION OF GEOMETRIC AND ELECTRONIC STRUCTURES OF MOLECULARS AND SOLIDS
COLLEGE PARK, MD
UL 20-24, 1992
386
163
190
Lazzeretti, Paolo; M., Malagoli; R., Zanasi
Electronic Current Density Induced by Magnetic Fields and Magnetic Moments in Molecules / Lazzeretti, Paolo; M., Malagoli; R., Zanasi. - STAMPA. - 386:(1993), pp. 163-190. (Intervento presentato al convegno NATO ADVANCED RESEARCH WORKSHOP ON CALCULATION OF NMR SHIELDING CONSTANTS AND THEIR USE IN DETERMINATION OF GEOMETRIC AND ELECTRONIC STRUCTURES OF MOLECULARS AND SOLIDS tenutosi a COLLEGE PARK, MD nel UL 20-24, 1992).
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/462012
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