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Quantum chemical topology from tight augmented core densities
Author(s) -
Pilmé Julien
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26204
Subject(s) - topology (electrical circuits) , electron localization function , core (optical fiber) , electron density , gaussian , quantum , electron , fermi gas , set (abstract data type) , physics , statistical physics , quantum mechanics , computer science , mathematics , combinatorics , optics , programming language
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.