Wan Jianjie, Guo Na
College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China.
Entropy (Basel). 2019 Dec 25;22(1):33. doi: 10.3390/e22010033.
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.
鉴于多组态方法的数学性质引入了离散香农熵，然后用它来解释类镍等电子序列的多组态狄拉克 - 哈特里 - 福克波函数所表示的原子态中的信息。此外，基于目前对类镍等电子序列能量结构的计算，通过归纳法阐明了包括香农熵突变、信息交换、本征能级反交叉和强组态相互作用等概念之间的关系。发现香农熵的变化与本征能级反交叉之间存在有趣的联系，且与核电荷Z有关，这有助于除了传统物理概念之外，从信息角度方便地定位本征能级反交叉和信息交换的位置并理解它们。特别地，得出在给定组态空间中，本征能级反交叉是香农熵突变的充分必要条件，也是信息交换的充分条件。
