Extensions and foundations of the continuous symmetry measure

Estrada, Ernesto and Carbó-Dorca, Ramón (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

[img]
Preview
Text (strathprints014360)
strathprints014360.pdf
Accepted Author Manuscript

Download (125kB)| Preview

    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.