Valence atom with bohmian quantum potential: the golden ratio approach

Chemistry Central Journal

Mihai V Putz¹ 

[1] Laboratory of Computational and Structural Physical Chemistry, Biology-Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania

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

Others  :  788035
DOI  :  10.1186/1752-153X-6-135

 received in 2012-09-06, accepted in 2012-10-29,  发布年份 2012

【 摘 要 】

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】

   
2012 Putz; licensee Chemistry Central Ltd.

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