4-Component relativistic magnetically induced current density using London atomic orbitals. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2011

4-Component relativistic magnetically induced current density using London atomic orbitals.

Małgorzata Olejniczak
  • Fonction : Auteur
  • PersonId : 933550
Radovan Bast
  • Fonction : Auteur
Trond Saue

Résumé

We present the implementation and application of 4-component relativistic magnetically induced current density using London atomic orbitals for self-consistent field models. We obtain a magnetically balanced basis by a simple scheme where orbitals obtained by imposing restricted kinetic balance are extended by their unrestricted kinetic balance complement. The presented methodology makes it possible to analyze the concept of aromaticity based on the ring current criterion for closed-shell molecules across the periodic table and is independent of the choice of gauge origin. As a first illustration of the methodology we study plots of the magnetically induced current density and its divergence in the series C(5)H(5)E (E = CH, N, P, As, Sb, Bi) at the Kohn-Sham level, as well as integrated ring current susceptibilities, which we compare to previous results (R. Bast et al., Chem. Phys., 2009, 356, 187) obtained using a common gauge origin approach. We find that the current strength decreases monotonically along the series, but that all molecules qualify as aromatic according to the ring current criterion.
Fichier non déposé

Dates et versions

hal-00760679 , version 1 (04-12-2012)

Identifiants

Citer

David Sulzer, Małgorzata Olejniczak, Radovan Bast, Trond Saue. 4-Component relativistic magnetically induced current density using London atomic orbitals.. Physical Chemistry Chemical Physics, 2011, 13 (46), pp.20682-9. ⟨10.1039/c1cp22457c⟩. ⟨hal-00760679⟩
82 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More