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arXiv · 2209.09542

Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densities

Mauricio Rodríguez-Mayorga·Daniël Keizer·Klaas J. H. Giesbertz·Luuk Visscher
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Abstract

While the effect of relativity in the electronic density has been widely studied, the effect on the pair probability, intracule, and extracule densities has not been studied before. Thus, in this work, we unveil new insights related to changes on the electronic structure caused by relativistic effects. Our numerical results suggest that the mean inter-electronic distance is reduced (mostly) due to scalar-relativistic effects. As a consequence, an increase of the electron-electron repulsion energy is observed. Preliminary results suggest that this observation is also valid when electronic correlation effects are considered.

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Mauricio Rodríguez-Mayorga, Daniël Keizer, Klaas J. H. Giesbertz, Luuk Visscher. 2022-09-20. Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densities. https://doi.org/10.1063/5.0127190

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