Premium
Atomic spin‐density polarization index and atomic spin‐density information entropy distance
Author(s) -
Fuentealba P.,
Melin Junia
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.994
Subject(s) - spin density , polarization (electrochemistry) , spin polarization , entropy (arrow of time) , spin states , physics , quantum mechanics , chemistry , statistical physics , atomic physics , condensed matter physics , electron
It is shown that information theory concepts based on the Shanon entropy are useful to define indices yielding a quantitative measure of spin polarization. Numerical results for the ground state of all the atoms from He to Xe are presented. They were obtained by solving numerically the Kohn–Sham equations with two different approximations for the exchange–correlation functionals. The defined indices predict very nicely the periodical trends along the periodical table of elements. They are numerically great for atoms with the greater spin multiplicity and zero for closed‐shell atoms. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002