The continuous set of gauge transformations for calculations of magnetically induced current densities has been investigated in details. Atomic size adjustments have been inserted employing the Bragg-Slater atomic radii and considering the bond critical points determined by the electron density distribution. By means of extensive calculations on a set of selected molecules and adopting a well suited series of basis sets, it is shown that these adjustments provide a systematic improvement of the approximate current density and related properties such as the magnetic shielding constants, which are calculated by integration for different kinds of nuclei and in nucleus independent positions.
Atomic size adjusted calculation of the magnetically induced current density
Monaco G.Conceptualization
;Summa F. F.Data Curation
;Zanasi R.
Writing – Original Draft Preparation
2020-01-01
Abstract
The continuous set of gauge transformations for calculations of magnetically induced current densities has been investigated in details. Atomic size adjustments have been inserted employing the Bragg-Slater atomic radii and considering the bond critical points determined by the electron density distribution. By means of extensive calculations on a set of selected molecules and adopting a well suited series of basis sets, it is shown that these adjustments provide a systematic improvement of the approximate current density and related properties such as the magnetic shielding constants, which are calculated by integration for different kinds of nuclei and in nucleus independent positions.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
