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Chemistry Central Journal

, 6:135

Physical Chemistry

Abstract

BackgroundThe alternative quantum mechanical description of total energy given by Bohmian theory was merged with the concept of the golden ratio and its appearance as the Heisenberg imbalance to provide a new density-based description of the valence atomic state and reactivity charge with the aim of clarifying their features with respect to the so-called DFT ground state and critical charge, respectively.

ResultsThe results, based on the so-called double variational algorithm for chemical spaces of reactivity, are fundamental and, among other issues regarding chemical bonding, solve the existing paradox of using a cubic parabola to describe a quadratic charge dependency.

ConclusionsOverall, the paper provides a qualitative-quantitative explanation of chemical reactivity based on more than half of an electronic pair in bonding, and provide new, more realistic values for the so-called -universal- electronegativity and chemical hardness of atomic systems engaged in reactivity analogous to the atoms-in-molecules framework.

Open image in new windowKeywordsElectronegativity Chemical hardness Bohmian mechanics Heisenberg imbalance equation Slater electronic density Electronic supplementary materialThe online version of this article doi:10.1186-1752-153X-6-135 contains supplementary material, which is available to authorized users.

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Autor: Mihai V Putz

Fuente: https://link.springer.com/







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