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Evaluation of one‐electron molecular integrals over complete orthonormal sets of Ψ α ‐ETO using auxiliary functions
Author(s) -
Guseinov Israfil I.,
Sahin Ercan
Publication year - 2009
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.22369
Subject(s) - orthonormal basis , orthonormality , atomic orbital , coulomb , electron , exponential type , physics , slater integrals , quantum mechanics , slater type orbital , type (biology) , mathematical physics , computation , basis (linear algebra) , wave function , mathematics , mathematical analysis , molecular orbital theory , geometry , ecology , algorithm , biology
Abstract By the use of expansion and one‐range addition theorems, the one‐electron molecular integrals over complete orthonormal sets of Ψ α ‐exponential type orbitals arising in Hartree–Fock–Roothaan equations for molecules are evaluated. These integrals are expressed through the auxiliary functions in ellipsoidal coordinates. The comparison is made using Slater‐, Coulomb‐Sturmian‐, and Lambda‐type basis functions. Computation results are in good agreement with those obtained in the literature. The relationships obtained are valid for the arbitrary quantum numbers, screening constants, and location of orbitals. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010