Valence atom with bohmian quantum potential: the golden ratio approach

Chemistry Central Journal

关键词: Electronegativity;    Chemical hardness;    Bohmian mechanics;    Heisenberg imbalance equation;    Slater electronic density;   

DOI  :  10.1186/1752-153X-6-135

来源: DOAJ

【 摘 要 】

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).

【 授权许可】

Unknown