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Trial wave functions for multielectron atoms
Author(s) -
Guiasu Silviu
Publication year - 2001
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 - 10.1002/1097-461x(2001)81:6<389::aid-qua1009>3.0.co;2-p
Subject(s) - wave function , atomic physics , beryllium , electron , helium atom , atom (system on chip) , formalism (music) , hydrogen atom , lithium atom , ground state , helium , physics , quantum mechanics , chemistry , ion , group (periodic table) , ionization , nuclear physics , computer science , art , musical , visual arts , embedded system
The study shows how the formalism induced by the minimum mean deviation from statistical equilibrium may be effectively applied to more complex atoms to obtain trial wave functions compatible with a shell picture of the atom. The objective is not only to recover the experimental value of the ground‐state mean energy of the atom but rather to better approximate the unknown parameters of these trial functions and to calculate both correlations between electrons and the amount of interdependence among different subsets of electrons of the atoms. The examples and numerical results refer to the hydrogen, helium, lithium, beryllium, and boron atoms. The main computer program is also given. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 81: 389–408, 2001