Analyzing the electronic structure of molecules using continuous symmetry measures

Authors

  • Pere Alemany

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    • Departament de Química Física and Institut de Química Teòrica I Computacional (IQTCUB), Universitat de Barcelona, 08028 Barcelona, Spain
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Departament de Química Física and Institut de Química Teòrica I Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain. E-mail: p.alemany@ub.edu

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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