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Analyzing the electronic structure of molecules using Continuous Symmetry Measures

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Shape and symmetry are two key notions commonly used in the description of structural aspects of molecules and solids, as well as in the establishment of relations between their structure and the observed physical properties. In this context, highly symmetric geometric models such as the regular hexagon, the tetrahedron or the octahedron are routinely being applied to situations where, strictly speaking, this symmetry is not present (or only present in an approximate way). I will introduce the formalism of Continuous Symmetry Measures as a solution to this situation, discussing some of its applications to problems related to quantum chemistry such as analyzing the effects of chemical substitutions on the symmetry of the electronic structure in a family of related molecules, or the use of a pseudosymmetry group to classify the orbitals of a molecule.

This talk is part of the Electronic Structure Discussion Group series.

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