Year: 2012
Type: article
Abstract: BACKGROUND: The 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. RESULTS: The 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. CONCLUSIONS: Overall, 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).
Source: Chemistry Central Journal
Author: Mihai V Putz
Institution: West University of Timişoara
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,040
OpenAlex ID: W2154078736