Information Entropy, Information Distances and Complexity in Atoms

Details Information Entropy, Information Distances and Complexity in Atoms Information Entropy, Information Distances and Complexity in Atoms

2005-07-04

arxiv.org/abs/quant-ph/0507039v2

J. Chem. Phys. 123, 174111 (2005)

Physics

Quantum Physics

Major revision, accepted for publication in the Journal of Chemical Physics

Scientific paper

10.1063/1.2121610

Shannon information entropies in position and momentum spaces and their sum are calculated as functions of Z (Z=2-54) in atoms. Roothaan-Hartree-Fock electron wave functions are used. The universal property S=a+b lnZ 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 shells atoms are observed. The complexity measure shows local minima at the closed shells 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.

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