Analyzing the electronic structure of molecules using continuous symmetry measures

Alemany, Pere

doi:10.1002/qua.24373

Int J of Quantum Chemistry

2012

DOI: 10.1002/qua.24373

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Analyzing the electronic structure of molecules using continuous symmetry measures

Pere Alemany

Abstract: The introduction of symmetry‐related arguments in scientific theories since its early development has led to an apparent paradox: highly symmetric models are routinely being applied to situations where this symmetry is not present (or only present in an approximate way). In this article, the formalism of continuous symmetry measures is presented as a solution to this situation, making a special emphasis on its application to problems related to quantum chemistry. © 2012 Wiley Periodicals, Inc.

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Cited by 2 publications

References 28 publications

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Effects of Temperature on the Shape and Symmetry of Molecules and Solids

Carreras

Bernuz

Marugan

et al. 2018

Chemistry A European J

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Despite its undeniable problems from a philosophical point of view, the concept of molecular structure, with attributes such as shape and symmetry, directly borrowed from the description of macroscopic objects, is nowadays central to most of the chemical sciences. Descriptions such as "the tetrahedral carbon atom" or "octahedral coordination complexes" are widely used as much in elementary textbooks as in the most up-to-date research articles. The definition of molecular shape is, however, not as simple as it might seem at first sight. Molecules don't behave as macroscopic objects do, and the arrangement of atoms within a molecule changes continuously due to the incessant motion of its constituent particles, nuclei, and electrons. How are molecular shape and symmetry affected by this thermal motion? In this Minireview, we introduce the language of continuous symmetry measures as a new tool to quantitatively describe the effects of temperature on molecular shape and symmetry, enriching in this way the set of molecular descriptors that might be used in the establishment of new empirical structure-property relations, of great interest in concomitant areas such as medicinal chemistry or materials science.

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Effects of Temperature on the Shape and Symmetry of Molecules and Solids

Carreras

Bernuz

Marugan

et al. 2018

Chemistry A European J

Self Cite

View full text Add to dashboard Cite

show abstract

Symmetry analysis of irregular objects

2022

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The majority of properties of physical systems and molecules are derived from the character and interaction of their constituent atoms. The symmetry of these interactions provides significant insight into the form and quality of resultant properties such as polarizability, dipole moments, and elasticity. In order to better utilise symmetry as a tool within science, here we introduce four novel methods of symmetry analysis as part of the Irregular Particle Symmetry Analysis software (IPSA). The IPSA software package presents a framework for examining continuous symmetry and group theory under a consistent structure, enabling a unique insight into how the geometric symmetry of atomic structures may be examined and quantified. The methods presented within this paper are practical procedures for characterisation and low-cost additions to existing examinations of materials and molecular properties with a wide range of applications, including areas such as electronic structure estimation, calculation simplification, geometry classification, analysis of dynamics, spectrographic interpretation, and property prediction.

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Analyzing the electronic structure of molecules using continuous symmetry measures

Cited by 2 publications

References 28 publications

Effects of Temperature on the Shape and Symmetry of Molecules and Solids

Effects of Temperature on the Shape and Symmetry of Molecules and Solids

Symmetry analysis of irregular objects

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