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.
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.
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