ArticleMolecules (Basel, Switzerland)2024
A Study of Differential Topology on the Magnetically Induced Isotropically Averaged Lorentz Force Density of a Few Simple Molecules.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Quantum chemical topology addresses the study of the chemical structure by applying the tools of differential topology to scalar and vector fields obtained by quantum mechanics. Here, the magnetically induced isotropically averaged Lorentz force density was computed and topologically analyzed for 11 small molecules. Critical points (attractors, repellers, and saddles) were determined and trajectories connecting the attractors computed. It is shown that kinds and numbers of the critical points are to some extent transferable in similar molecules. CC bonds of different orders are endowed with critical points of different kinds close to their center. The sum of topological indices of the isolated critical points is influenced by the presence of repellers on the outer part of the molecules.
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