### Abstract

Original language | English |
---|---|

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 |

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### Keywords

- continuous symmetry measure
- computer chemistry
- mathematics
- chemistry

### Cite this

*Match - Communications in Mathematical and in Computer Chemistry*,

*62*(1), 105-114.

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*Match - Communications in Mathematical and in Computer Chemistry*, vol. 62, no. 1, pp. 105-114.

**Extensions and foundations of the continuous symmetry measure.** / Estrada, Ernesto; Carbó-Dorca, Ramón.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Extensions and foundations of the continuous symmetry measure

AU - Estrada, Ernesto

AU - Carbó-Dorca, Ramón

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

KW - continuous symmetry measure

KW - computer chemistry

KW - mathematics

KW - chemistry

M3 - Article

VL - 62

SP - 105

EP - 114

JO - Match

JF - Match

SN - 0340-6253

IS - 1

ER -