Estrada, E. and CarboDorca, R. (2009) Extensions and foundations of the continuous symmetry measure. Match  Communications in Mathematical and in Computer Chemistry, 62 (1). pp. 105114. ISSN 03406253

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 structureproperty 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:  21 May 2015 11:07 
Related URLs:  
URI:  http://strathprints.strath.ac.uk/id/eprint/14360 
Actions (login required)
View Item 