Accurate evaluation of overlap integrals of Slater type orbitals with noninteger principal quantum numbers using complete orthonormal sets of Y^a - exponential type orbitals

DOI10.1007/S10910-007-9240-ZMaRDI QIDQ551929zbMATH OpenOpenAlexFDO

Authors I. I. Guseinov, Bahtiyar A. Mamedov

Publication date 21 July 2011

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-007-9240-z

zbMATH Keywords

exponential type orbitalsnoninteger principal quantum numbersoverlap integralsSlater type orbitals

Mathematics Subject Classification ID

Molecular physics (81V55)

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Cited in

(7)

• Evaluation of two- and three-center overlap integrals over complete orthonormal sets of \(\Psi^\alpha\)-ETOs using their addition theorems
• On the accurate evaluation of overlap integrals over Slater type orbitals using analytical and recurrence relations
• On the mathematical nature of Guseinov's rearranged one-range addition theorems for Slater-type functions
• Calculations of overlap integrals over Slater type orbitals using recurrence relations for expansion coefficients
• Evaluation of the auxiliary function \(G_{-ns}^{q}\) using basic overlap integrals over Slater type orbitals
• Complete and orthonormal sets of exponential-type orbitals with non-integer quantum numbers
• Unified treatment of nonrelativistic and quasirelativistic atomic integrals over complete orthonormal sets of ^ -exponential type orbitals

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