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.
Original language | English |
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Pages (from-to) | 105-114 |
Number of pages | 9 |
Journal | Match - Communications in Mathematical and in Computer Chemistry |
Volume | 62 |
Issue number | 1 |
Publication status | Published - 2009 |
Keywords
- continuous symmetry measure
- computer chemistry
- mathematics
- chemistry