Affiliation:
1. Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
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.
Funder
HORIZON EUROPE European Research Council
Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
2 articles.
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