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Unified treatment for the evaluation of arbitrary multielectron multicenter molecular integrals over Slater‐type orbitals with noninteger principal quantum numbers
Author(s) -
Özdoğan T.
Publication year - 2003
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.10528
Subject(s) - slater integrals , atomic orbital , principal quantum number , convergence (economics) , quantum number , integer (computer science) , type (biology) , mathematical physics , mathematics , center (category theory) , physics , quantum , series (stratigraphy) , quantum mechanics , electron , chemistry , quantum dissipation , computer science , ecology , paleontology , crystallography , programming language , economic growth , economics , biology
The expansion formula has been presented for Slater‐type orbitals with noninteger principal quantum numbers (noninteger n ‐STOs), which involves conventional STOs (integer n ‐STOs) with the same center. By the use of this expansion formula, arbitrary multielectron multicenter molecular integrals over noninteger n ‐STOs are expressed in terms of counterpart integrals over integer n ‐STOs with a combined infinite series formula. The convergence of the method is tested for two‐center overlap, nuclear attraction, and two‐electron one‐center integrals, due to the scarcity of the literature, and fair uniform convergence and great numerical stability under wide changes in molecular parameters is achieved. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003