Abstract
In multicenter integral calculations, it is useful to express an atomic orbital as a spherical-harmonic expansion about a point displaced from the orbital’s center. Through judicious choice of these expansion points, it is possible to calculate the general electron-repulsion integral for orbitals displaced at most by distances of the order of the bond lengths.
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© 1982 D. Reidel Publishing Company, Dordrecht, Holland
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Michels, H.H. (1982). Spherical-Harmonic Expansion Techniques for Multicenter Integrals over STO’s. A Re-Examination for Vector Processing Computers. In: Weatherford, C.A., Jones, H.W. (eds) ETO Multicenter Molecular Integrals. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-7921-5_10
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DOI: https://doi.org/10.1007/978-94-009-7921-5_10
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