Author(s): Chatzisavvas KCh, Moustakidis ChC, Panos CP
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Abstract Shannon information entropies in position and momentum spaces and their sum are calculated as functions of Z(2 < or = Z < or = 54) in atoms. Roothaan-Hartree-Fock electron wave functions are used. The universal property S = a + b ln Z is verified. In addition, we calculate the Kullback-Leibler relative entropy, the Jensen-Shannon divergence, Onicescu's information energy, and a complexity measure recently proposed. Shell effects at closed-shell atoms are observed. The complexity measure shows local minima at the closed-shell atoms indicating that for the above atoms complexity decreases with respect to neighboring atoms. It is seen that complexity fluctuates around an average value, indicating that the atom cannot grow in complexity as Z increases. Onicescu's information energy is correlated with the ionization potential. Kullback distance and Jensen-Shannon distance are employed to compare Roothaan-Hartree-Fock density distributions with other densities of previous works.
This article was published in J Chem Phys
and referenced in Journal of Theoretical and Computational Science