Erratum: Overlap Integrals over Slater‐Type Atomic Orbitals
نویسندگان
چکیده
منابع مشابه
Symbolic tabulation of overlap integrals over Slater orbitals
We have used computer algebra CA to tabulate closed expressions for over lap integrals of Slater orbitals with principal quantum numbers to con taining symbolic molecular parameters Also we have constructed precise closed expressions for a range of overlap integrals de ned by higher quantum numbers and numerical bond lengths and or screening constants Numerical values obtained from both sets of...
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Motivation. Among the molecular integrals, the two-center overlap integrals play a major role in any accurate molecular structure calculation. They are central to the calculation of multicenter overlap integrals when using the series expansion formulae for Slater type functions about a new center. Consequently, these integrals require an accurate and fast numerical evaluation. Recently, we show...
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für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...
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Multi-centre molecular integrals over spherical Gaussian-type orbitals modified with plane-wave phase factors, which arise in the close-coupling treatment of ion–atom collisions as well as in some molecular structure calculations, are evaluated analytically in closed form by means of the Fourier transform and the addition theorem of harmonic polynomials. The resulting integral formulae for sphe...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1972
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1678804