DFT reactivity indices in confined many-electron atoms

Garza, Jorge ; Vargas, Rubicelia ; Aquino, Norberto ; Sen, K. D. (2005) DFT reactivity indices in confined many-electron atoms Journal of Chemical Sciences, 117 (5). pp. 379-386. ISSN 0253-4134

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Official URL: http://www.ias.ac.in/chemsci/Pdf-sep2005/379.pdf

Related URL: http://dx.doi.org/10.1007/BF02708341


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.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Density Functional Descriptors; Confined Many-electron Atoms; Chemical Reactivity
ID Code:44980
Deposited On:24 Jun 2011 13:51
Last Modified:18 May 2016 01:25

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