Picture of wind turbine against blue sky

Open Access research with a real impact...

The Strathprints institutional repository is a digital archive of University of Strathclyde research outputs.

The Energy Systems Research Unit (ESRU) within Strathclyde's Department of Mechanical and Aerospace Engineering is producing Open Access research that can help society deploy and optimise renewable energy systems, such as wind turbine technology.

Explore wind turbine research in Strathprints

Explore all of Strathclyde's Open Access research content

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

[img]
Preview
PDF (strathprints014360.pdf)
strathprints014360.pdf

Download (185kB) | 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.