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Simplified expansion of Slater orbitals about displaced centers
Author(s) -
Rico J. Fernández,
Lóapez R.,
Ramíarez G.
Publication year - 1988
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.560340205
Subject(s) - pointwise , coulomb , atomic orbital , simple (philosophy) , convergence (economics) , center (category theory) , mathematics , norm (philosophy) , mathematical analysis , physics , quantum mechanics , chemistry , philosophy , epistemology , economics , economic growth , electron , political science , law , crystallography
A new and very simple one‐range expansion of the 0s function is derived and employed as the starting point of three recurrence relations which allow the expansion of arbitrary Slater functions over displaced centers. Convergence of the expansions, both pointwise and in norm, are analyzed, and three‐center nuclear attraction integrals are chosen for a further test of the formal developments and the numerical behavior of these expansions.