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Bader uses what are called zero flux surfaces to divide atoms. A zero flux surface is a 2-D surface on which the charge density is a minimum perpendicular to the surface. Typically in molecular systems, the charge density reaches a minimum between atoms and this is a natural place to separate atoms from each other.
Aug 2, 2020 — The Bader analysis assumes that charge density maxima are located at atomic centers (or at pseudoatoms). Aggressive pseudopotentials remove ...
Dec 9, 2021 — Bader Charge Analysis ... A tool for performing Bader analysis of assigning electron density of molecules and solids to individual atoms. Binaries ...
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by I Choudhuri2020Cited by 9 — In Bader charge analysis (also called atoms-in-molecules theory), molecules are considered to be divided into atoms by zero flux surfaces.21,22,23 A zero ...
by E SkúlasonCited by 2 — Atomic charges in molecules or solids are not observables and, therefore, not defined by quantum mechanical theory. • The output of quantum mechanical ...
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Bader charge analysis. Article Talk. Language; Watch · Edit. Redirect page. Redirect to: Atoms in molecules.
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by D Koch2018Cited by 9 — complexes and a variety of periodic titanium compounds using delocalization indices and Bader charge analysis. Our results are in agreement with previous ...
Bader charge analysis is used to understand chemical and material properties. Previous algorithms to implement the idea proved inefficient and unreliable.
by JS Choe2020Cited by 1 — Bader charge shows that atomic net charges in SnSe2 are 1.167e and −0.586e for Sn and Se, respectively. In the ionic electron counting scheme, each Sn–Se bond ...