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Hylleraas method for many‐electron atoms. II. Integrals over wave functions with one interelectronic coordinate
Author(s) -
Belén Ruiz María
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.20198
Subject(s) - orthogonality , wave function , legendre polynomials , electron , atom (system on chip) , matrix (chemical analysis) , physics , basis function , legendre function , basis (linear algebra) , slater integrals , quantum mechanics , function (biology) , coordinate system , mathematical physics , atomic physics , mathematics , chemistry , geometry , chromatography , evolutionary biology , computer science , biology , embedded system
A procedure is proposed to evaluate matrix elements containing r ν ijlinked with angular functions. Using this procedure, the different types of two‐, three‐, and four‐electron radial and angular integrals that appear in a five‐electron atom, in the case of only one r ij coordinate per basis function, are written in a compact form, separated in radial coordinates of one electron. The general formulas with which to obtain the integrals for powers ν ≥ 1 are developed, based on the orthogonality of the Legendre polynomials. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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