AI Article Synopsis
- A new methodology utilizing tight Gaussian functions has been developed to effectively restore electron densities and inner shells of the electron localization function.
- The study examines how the absence of core electron densities impacts certain quantum topological descriptors in heavy element species, specifically the uranyl cation.
- The research demonstrates that a correct electron density topology can be retrieved from semi-empirical Hückel calculations, even when core densities are absent.
Article Abstract
Based on parametrized tight Gaussian functions, an efficient and robust methodology designed to restore the effective core potentials electron densities and the inner shells of the electron localization function is introduced and tested. Attention is focused on the underlying effects of augmented coreless electron densities on selected quantum topological descriptors computed for a test set of species containing heavy elements such as the emblematic uranyl cation. Also, this article shows how a proper topology of the electron density can be recovered from semi-empirical Hückel calculations where core densities are missing.
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| http://dx.doi.org/10.1002/jcc.26204 | DOI Listing |
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