Atomic complexity measures in position and momentum spaces

被引:78
作者
Angulo, J. C. [1 ,2 ]
Antolin, J. [2 ,3 ]
机构
[1] Univ Granada, Dept Fis Atom Mol & Nucl, E-18071 Granada, Spain
[2] Univ Granada, Inst Carlos Fis Teor & Computac 1, E-18071 Granada, Spain
[3] Univ Zaragoza, EUITIZ, Dept Fis Aplicada, E-50009 Zaragoza, Spain
关键词
D O I
10.1063/1.2907743
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Fisher-Shannon (FS) and Lopez-Ruiz, Mancini, and Calbet (LMC) complexity measures, detecting not only randomness but also structure, are computed by using near Hartree-Fock wave functions for neutral atoms with nuclear charge Z=1-103 in position, momentum, and product spaces. It is shown that FS and LMC complexities are qualitatively and numerically equivalent for these systems. New complexity candidates are defined, computed, and compared by using the following information-theoretic magnitudes: Shannon entropy, Fisher information, disequilibrium, and variance. Localization-delocalization planes are constructed for each complexity measure, where the subshell pattern of the periodic table is clearly shown. The complementary use of r and p spaces provides a compact and more complete understanding of the information content of these planes. (c) 2008 American Institute of Physics.
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页数:7
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