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Issue 26, 2010
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Analysis of complexity measures and information planes of selected molecules in position and momentum spaces

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Abstract

The Fisher–Shannon and LMC shape complexities and the Shannon–disequilibrium, Fisher–Shannon and Fisher–disequilibrium information planes, which consist of two localization–delocalization factors, are computed in both position and momentum spaces for the one-particle densities of 90 selected molecules of various chemical types, at the CISD/6-311++G(3df,2p) level of theory. We found that while the two measures of complexity show general trends only, the localization–delocalization planes clearly exhibit chemically significant patterns. Several molecular properties (energy, ionization potential, total dipole moment, hardness, electrophilicity) are analyzed and used to interpret and understand the chemical nature of the composite information–theoretic measures above mentioned. Our results show that these measures detect not only randomness or localization but also pattern and organization.

Graphical abstract: Analysis of complexity measures and information planes of selected molecules in position and momentum spaces

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Publication details

The article was received on 22 Dec 2009, accepted on 18 Mar 2010 and first published on 14 May 2010


Article type: Paper
DOI: 10.1039/B927055H
Citation: Phys. Chem. Chem. Phys., 2010,12, 7108-7116
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    Analysis of complexity measures and information planes of selected molecules in position and momentum spaces

    R. O. Esquivel, J. C. Angulo, J. Antolín, J. S. Dehesa, S. López-Rosa and N. Flores-Gallegos, Phys. Chem. Chem. Phys., 2010, 12, 7108
    DOI: 10.1039/B927055H

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