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Issue 46, 2011
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4-Component relativistic magnetically induced current density using London atomic orbitals

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Abstract

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 C5H5E (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.

Graphical abstract: 4-Component relativistic magnetically induced current density using London atomic orbitals

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Publication details

The article was received on 29 Jul 2011, accepted on 07 Oct 2011 and first published on 11 Nov 2011


Article type: Paper
DOI: 10.1039/C1CP22457C
Citation: Phys. Chem. Chem. Phys., 2011,13, 20682-20689
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    4-Component relativistic magnetically induced current density using London atomic orbitals

    D. Sulzer, M. Olejniczak, R. Bast and T. Saue, Phys. Chem. Chem. Phys., 2011, 13, 20682
    DOI: 10.1039/C1CP22457C

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