scientific article; zbMATH DE number 2055576

MaRDI QIDQ4458860zbMATH OpenFDO

Authors Christian Opitz

Publication date 14 March 2004

zbMATH Keywords

\(g\)-OrbitalsOverlap integrals

Mathematics Subject Classification ID

Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Recommendations

• Evaluation of two-center overlap integrals using slater type orbitals in terms of Bessel type orbitals
• The overlap integral of three associated Legendre polynomials
• Unified treatment of complex and real rotation-angular functions for two-center overlap integrals over arbitrary atomic orbitals
• Evaluation of two- and three-center overlap integrals over complete orthonormal sets of \(\Psi^\alpha\)-ETOs using their addition theorems
• Analytical evaluation of three-center nuclear-attraction integrals over s-Slater orbitals for asymmetrical conformations of the centers

Cited in

(3)

• On dipole moments of overlappings atoms. Application to H in \(1s\), \(2s\) and \(2p_o\) states
• Formulation of a shell–cluster overlap integral with the Gaussian expansion method
• Evaluation of the auxiliary function \(G_{-ns}^{q}\) using basic overlap integrals over Slater type orbitals

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