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

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 in 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 in the electron-electron repulsion energy is observed. Preliminary results suggest that this observation is also valid when electronic correlation effects are considered. (C) 2022 Author(s).

Automated summary

This work reveals new insights into the changes in electronic structure caused by relativistic effects, showing a reduction in the average inter-electronic distance and an increase in the electron-electron repulsion energy.