Picture of neon light reading 'Open'

Discover open research at Strathprints as part of International Open Access Week!

23-29 October 2017 is International Open Access Week. The Strathprints institutional repository is a digital archive of Open Access research outputs, all produced by University of Strathclyde researchers.

Explore recent world leading Open Access research content this Open Access Week from across Strathclyde's many research active faculties: Engineering, Science, Humanities, Arts & Social Sciences and Strathclyde Business School.

Explore all Strathclyde Open Access research outputs...

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.