K D Sen
Articles written in Journal of Chemical Sciences
Volume 117 Issue 5 September 2005 pp 379-386
DFT reactivity indices in confined many-electron atoms
Jorge Garza Rubicelia Vargas Norberto Aquino K D Sen
The density functional descriptors of chemical reactivity given by electronegativity, global hardness and softness are reported for a representative set of spherically confined atoms of IA, IIA, VA and VIIIA series in the periodic table. The atomic electrons are confined within the impenetrable spherical cavity defined by a given radius of confinement satisfying the Dirichlet boundary condition such that the electron density vanishes at the radius of confinement. With this boundary condition the non-relativistic spin-polarized Kohn-Sham equations were solved. The electronegativity in a confined atom is found to decrease as the radius of confinement is reduced suggesting that relative to the free state the atom loses its capacity to attract electrons under confined conditions. While the global hardness of a confined atom increases as the radius of confinement decreases, due to the accompanying orbital energy level crossing, it does not increase infinitely. At a certain confinement radius, the atomic global hardness is even reduced due to such crossover. General trends of the atomic softness parameter under spherically confined conditions are reported and discussed.
Volume 124 Issue 1 January 2012 pp 241-245
Using dimensional analyses, the scaling properties of the Heisenberg uncertainty relationship as well as the various information theoretical uncertainty-like relationships are derived for the bound states corresponding to the superposition of the power potential of the form $V(r) = Zr^n + \sum_i Z_ir^{n_i}$, where 𝑍, $Zi$, 𝑛, $n_i$ are parameters, in the free state as well as in the additional presence of a spherical penetrable boundary wall located at radius 𝑅 The uncertainty product and all other net information measures are shown here to depend only on the parameters [$s_i$] defined by the ratios $Z_i/Z^{(n_i+2)/(n+2)}$. Introduction of a finite potential, $V_c$ at the radial distance $r ≥ R$ results in a complete set of scaling parameters given by [$s_i$, $t_1$, $t_2$], where $t_1$ is given by $RZ^{1/(n+2)}$ and $t_2 = V_c/(Z)^{2/(n+2)}$.
Volume 134, 2022
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