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Extensions and foundations of the continuous symmetry measure

Estrada, E. and Carbo-Dorca, R. (2009) Extensions and foundations of the continuous symmetry measure. Match - Communications in Mathematical and in Computer Chemistry, 62 (1). pp. 105-114. ISSN 0340-6253

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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.

Item type: Article
ID code: 14360
Keywords: continuous symmetry measure, computer chemistry, mathematics, chemistry, Mathematics, Chemistry, Computational Theory and Mathematics, Chemistry(all), Applied Mathematics, Computer Science Applications
Subjects: Science > Mathematics
Science > Chemistry
Department: Faculty of Science > Mathematics and Statistics
Depositing user: Mrs Carolynne Westwood
Date Deposited: 22 Jan 2010 12:18
Last modified: 26 Mar 2015 23:57
URI: http://strathprints.strath.ac.uk/id/eprint/14360

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