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Slater determinant from atomic form factors
Author(s) -
Frishberg C.
Publication year - 1986
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.560300102
Subject(s) - beryllium , wave function , atom (system on chip) , atomic physics , electron density , slater determinant , density matrix , electron , matrix (chemical analysis) , hartree–fock method , chemistry , physics , molecular physics , quantum mechanics , atomic orbital , nuclear physics , quantum , chromatography , computer science , embedded system
The electron densities and expectation values for several physical properties predicted by three single determinant wave functions for the beryllium atom are presented. The wave functions are the Hartree–Fock, the Best Density Matrix, and the X‐ray fitted. The X‐ray fitted electron density comes closest to reproducing the exact density for r < 8.0 a.u. and gives, in most cases, better values for the physical properties.