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The reduced density gradient in atoms
Author(s) -
del Campo Jorge M.,
Gázquez José L.,
AlvarezMendez Rodrigo J.,
Vela Alberto
Publication year - 2012
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.24241
Subject(s) - maxima , maxima and minima , density gradient , row , table (database) , work (physics) , periodic table , atomic physics , chemistry , molecular physics , physics , quantum mechanics , mathematics , mathematical analysis , art , database , performance art , computer science , data mining , art history
A study of the reduced density gradient s together with the density of s , g ( s ), for atoms across the periodic table (Li through Xe), following the work of Zupan et al. (Int. J. Quantum Chem. 1997, 61, 835), is presented. The results indicate that the reduced density gradient has maxima and minima related with the shell structure, and that these critical points are associated to the maxima in g ( s ). The behavior of the critical points in s , of the maxima in g ( s ) and of the average s calculated through g ( s ) across the rows and the columns of the periodic table is analyzed. © 2012 Wiley Periodicals, Inc.