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General expressions for monocenter repulsion integrals in a basis of real atomic orbitals
Author(s) -
François J. P.,
Voets R.,
Van Poucke L. C.
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060503
Subject(s) - atomic orbital , basis (linear algebra) , zero (linguistics) , physics , slater integrals , slater type orbital , quantum mechanics , electron , mathematics , linear combination of atomic orbitals , geometry , linguistics , philosophy
General expressions for monocenter electron repulsion integrals in a basis of real atomic orbitals are derived in terms of the radial integrals R abcd k . The final expressions for these integrals can be classified into five main classes which are characterized by the angular part of the real atomic orbitals. For a basis of real s, p, d , and f AO's the total number of monocenter repulsion integrals is 65536, from which 6652 are different from zero. The nonzero integrals can be classified into 430 groups which contain integrals of equal value.