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Evaluation of two‐center, two‐ and three‐electron integrals involving correlation factors over Slater‐type orbitals. I. Basic integrals
Author(s) -
Budziński Jan
Publication year - 1992
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.560410209
Subject(s) - slater integrals , atomic orbital , center (category theory) , slater determinant , basis set , order of integration (calculus) , basis function , mathematics , basis (linear algebra) , electronic correlation , slater type orbital , electron , type (biology) , physics , mathematical physics , mathematical analysis , quantum mechanics , chemistry , geometry , molecular orbital theory , density functional theory , ecology , biology , crystallography
The modified and extended version of the Neumann expansion of the interrelectronic distance function r ij ufor u = −1, 0, 1, 2, using the set of orthogonal polynomials normalized to unity, is presented. This expansion has been utilized to obtain analytical expressions for evaluating two‐center two‐ and three‐electron integrals in the Slater orbital basis occurring if variational correlated functions are used.