Extensions and foundations of the continuous symmetry measure

Ernesto Estrada, Ramón Carbó-Dorca

Research output: Contribution to journalArticle

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Abstract

A quantum mechanical extension of the continuous symmetry measures (CMS) proposed by Avnir et al. is described. The theoretical framework is essentially based in a simple extension of the HMO approach, leading to compute molecular CSM energy spectra, constituting a useful step for construction of first and higher order CSM terms. This permits in turn to connect the general CMS theoretical framework with the fundaments of structure-property relationships and allows the evaluation of statistical mechanics CMS partition functions and the deduction of CMS thermodinamical functions as well.
Original languageEnglish
Pages (from-to)105-114
Number of pages9
JournalMatch - Communications in Mathematical and in Computer Chemistry
Volume62
Issue number1
Publication statusPublished - 2009

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Keywords

  • continuous symmetry measure
  • computer chemistry
  • mathematics
  • chemistry

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