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Average local electrostatic potential and the core‐valency separation in atoms
Author(s) -
Sen K. D.,
Gayatri T. V.,
Krishnaveni R.,
Kakkar M.,
Toufar Helge,
Janssens Geert O. A.,
Baekelandt Bart G.,
Schoonheydt Robert A.,
Mortier Wilfried J.
Publication year - 1995
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.560560426
Subject(s) - valency , atomic physics , valence (chemistry) , valence electron , atom (system on chip) , chemistry , ground state , exponent , maxima , electron shell , electron , molecular physics , physics , quantum mechanics , ion , ionization , art , philosophy , linguistics , performance art , computer science , art history , embedded system
Abstract The average local electrostatic potential function, V(r)/ ρ(r), is calculated for 87 atoms, Li‐Ac, in the ground state using the nonrelativistic average‐over‐configuration numerical Hartree‐Fock density. It is found empirically that in a given atom the shell boundaries are expressed as the successively increasing maxima in V(r)/ ρ(r) and the outermost maximum presents good approximate estimates of the core‐valence separation in atoms. The likeness in behavior of V(r)/ ρ(r) at each shell boundary with the maximum hardness principle is discussed. The single‐exponent‐fit parameters for the electron density in the valency region are provided for all atoms. © 1995 John Wiley & Sons, Inc.