The localized electrons detector as an ab initio representation of molecular structures |
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| Authors: | Hugo J. Bohórquez Chérif F. Matta Russell J. Boyd |
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| Affiliation: | 1. Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada B3H 4J3;2. Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, Nova Scotia, Canada B3M 2J6 |
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| Abstract: | The local single particle momentum is proposed as a localized‐electrons detector (LED) that provides a direct three‐dimensional representation of bonding interactions in molecules. It is given exclusively in terms of the electron density and its gradient. We show that the graphical representation of bonding interactions given by LED is consistent with the local curvatures of the electron density as given by the eigenvalues of the Hessian matrix, according to a local symmetry classification of the critical points here introduced. LED consistently complements the topological analysis of the electron density given by the quantum theory of atoms in molecules, by providing a graphical representation of the symmetry of the bonding interactions in molecular systems. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2418–2425, 2010 |
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| Keywords: | molecular structure quantum theory of atoms in molecules electron density electron pairs electron density topology |
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