Shannon Entropy in Configuration Space for Ni-Like Isoelectronic Sequence

Abstract

Discrete Shannon entropy was introduced in view of the mathematical properties of multiconfiguration methods and then used to interpret the information in atomic states expressed by the multiconfiguration Dirac–Hartree–Fock wavefunction for Ni-like isoelectronic sequence. Moreover, the relationship between the concepts, including sudden change of Shannon entropy, information exchange, eigenlevel anticrossing, and strong configuration interaction, was clarified by induction on the basis of the present calculation of the energy structure for Ni-like isoelectronic sequence. It was found that there is an interesting connection between the change of Shannon entropies and eigenlevel anticrossings, along with the nuclear charge Z, which is helpful to conveniently locate the position of eigenlevel anticrossings and information exchanging and understand them from the point of view of information, besides the traditional physical concepts. Especially, it is concluded that in a given configuration space eigenlevel anticrossing is a sufficient and necessary condition for the sudden change of Shannon entropy, which is also a sufficient condition for information exchange.