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 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.
| Original language | English |
|---|---|
| Article number | 194301 |
| Pages (from-to) | 1-14 |
| Number of pages | 14 |
| Journal | Journal of Chemical Physics |
| Volume | 157 |
| Issue number | 19 |
| Early online date | 15 Nov 2022 |
| DOIs | |
| Publication status | Published - 21 Nov 2022 |
Bibliographical note
Publisher Copyright:© 2022 Author(s).
Funding
M.R.-M. acknowledges the European Commission for the Horizon 2020 Marie Skłodowska-Curie Individual Fellowship (Grant No. 891647-ReReDMFT). K.J.H.G. acknowledges support by the Netherlands Organisation for Scientific Research (NWO) under Vici Grant No. 724.017.001. M.R.-M. would also like to thank Mr. C. Chibueze, Dr. S. Sitkiewicz, Professor Dr. P. Gori-Giorgi, Professor Dr. J. Toulouse, and Professor Dr. A. Savin for the fruitful discussions.
| Funders | Funder number |
|---|---|
| European Commission | |
| Horizon 2020 Marie Skłodowska-Curie | 891647-ReReDMFT |
| NWO | 724.017.001 |
| Horizon 2020 Framework Programme | 891647 |
