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Evaluation of bielectronic integrals for 1s Slater orbitals by using averages
Author(s) -
Pérez J. E.,
Cesco J. C.,
Taurian O. E.,
Ortiz F. S.,
Rosso A. E.,
Denner C. C.,
Giubergia G. O.
Publication year - 2004
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.20399
Subject(s) - bessel function , atomic orbital , scaling , slater type orbital , character (mathematics) , mathematics , principal quantum number , basis (linear algebra) , slater integrals , mathematical physics , quantum mechanics , physics , quantum , mathematical analysis , electron , linear combination of atomic orbitals , geometry , quantum dissipation
Abstract A new approach for evaluating the four‐center bielectronic integrals (12|34), involving 1s Slater‐type orbitals, is presented. The method uses the multiplication theorem for Bessel functions. The bielectronic integral is expressed in terms of a finite sum of functions, and a scaling parameter is introduced. In the present work, the scaling parameter used is an average. The results show that the first term in the sum is always the principal contribution, and the remainder has a corrective character. The whole scheme and its numerical trend are understood on the basis of a theorem recently proved. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005