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Maxima of math formula: A connection between quantum mechanics and Lewis structures

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Abstract

The maxima of squared electronic wave functions math formula are analyzed for a number of small molecules. They are in principle observables and show considerable chemical insight from first principles. The maxima contain substantial information about the relative electron positions in a molecule, such as the pairing of opposite spin electrons and the Pauli repulsion which are lost in the electron density. Single bond and double bond as well as polar bond pairs and lone pairs are obtained from the maximum analysis. In many cases, we find a correspondence to the electron arrangements in molecules as assumed by Lewis in 1916. © 2014 Wiley Periodicals, Inc.

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