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Evaluation of two‐center, three‐ and four‐electron integrals over Slater‐type orbitals in elliptical coordinates
Author(s) -
Budziński Jan
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.10801
Subject(s) - slater integrals , center (category theory) , atomic orbital , electron , physics , elliptic coordinate system , type (biology) , electronic correlation , mathematical physics , quantum mechanics , basis function , basis (linear algebra) , mathematics , atomic physics , mathematical analysis , chemistry , geometry , orthogonal coordinates , crystallography , ecology , biology
An algorithm for evaluation of two‐center, three‐electron integrals with the correlation factors of the type r u 12r v 23and r u 12r v 23r w 31as well as four‐electron integrals with the correlation factors r u 12r v 23r w 34and r u 12r v 13r w 14in the Slater basis is presented. This problem has been solved here in elliptical coordinates, using the generalized and modified form of the Neumann expansion of the interelectronic distance function r k ijfor k ≥ −1. Some numerical results are also included. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004