Work

A Study of Differential Topology on the Magnetically Induced Isotropically Averaged Lorentz Force Density of a Few Simple Molecules

Year: 2024

Type: article

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.

Source: Molecules

DOI: 10.3390/molecules29184502

Authors: Michele Orza, Francesco Ferdinando Summa, Riccardo Zanasi, Guglielmo Monaco

Institutions: University of Salerno, University of Bologna

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $3,069

Funder: Ministero dell'Università e della Ricerca