On the existence of a natural common gauge-origin for the calculation of magnetic properties of atoms and molecules via gaugeless basis sets

The Journal of Chemical Physics
Stefano Pelloni, Paolo Lazzeretti

Abstract

It is proven that, within the conventional approach using a common origin and gaugeless basis sets for the calculation of atomic magnetizability and Larmor current density induced by an external magnetic field, the natural gauge origin coincides with the nucleus. Recipes for defining an optimal gauge origin for the calculation of magnetizability and magnetic shielding at the nuclei of a molecule are given. Within the common origin approach, the paramagnetic contributions to the components of magnetic tensors of a molecule are represented by a minimum number of non-vanishing parameters if the gauge origin is chosen at a point characterized by the total molecular symmetry, e.g., the center of electronic charge for magnetizabilities. It is shown that total values of diagonal components of the magnetic shielding tensor σ(I) at a nucleus I in a molecule, as well as separate diamagnetic σ(dI) and paramagnetic σ(pI) contributions, calculated via the common origin method, are origin independent for a number of local point group symmetries. The diagonal components (and the average value) of σ(I) depend on the gauge origin only for nuclear site symmetries C(1), C(s), C(n), C(nv), n = 2, 3.... Group-theoretical methods show interesting fe...Continue Reading

References

Jul 3, 1996·Journal of the American Chemical Society·Paul von Ragué SchleyerNicolaas J R van Eikema Hommes

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Citations

Aug 21, 2013·The Journal of Physical Chemistry. a·Stefano Pelloni, Paolo Lazzeretti
Oct 23, 2012·The Journal of Chemical Physics·Paolo Lazzeretti
Aug 28, 2012·The Journal of Chemical Physics·Paolo Lazzeretti
Jan 19, 2016·Physical Chemistry Chemical Physics : PCCP·Paolo Lazzeretti
Oct 22, 2017·Journal of Computational Chemistry·Stefano Pelloni, Paolo Lazzeretti
Apr 9, 2018·The Journal of Chemical Physics·Paolo Lazzeretti
Feb 20, 2021·The Journal of Physical Chemistry. a·Rahul Kumar JingerDage Sundholm
Jul 9, 2021·Journal of Computational Chemistry·Gabriel I PagolaPaolo Lazzeretti
Jun 18, 2014·The Journal of Physical Chemistry. a·Rubén H ContrerasCláudio Francisco Tormena

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