Use of Filter-Steinborn B and Guseinov Q_ns^q auxiliary functions in evaluation of two-center overlap integrals over Slater type orbitals

DOI10.1007/S10910-008-9436-XMaRDI QIDQ839359zbMATH OpenOpenAlexFDO

Authors F. G. Pashaev

Publication date 2 September 2009

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

Full work available at URL https://doi.org/10.1007/s10910-008-9436-x

zbMATH Keywords

Slater type orbitalsauxiliary functionsoverlap integrals

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Recommendations

• Evaluation of the auxiliary function \(G_{-ns}^{q}\) using basic overlap integrals over Slater type orbitals
• Evaluation of two-center overlap integrals using slater type orbitals in terms of Bessel type orbitals
• Calculations of overlap integrals over Slater type orbitals using recurrence relations for expansion coefficients
• On the accurate evaluation of overlap integrals over Slater type orbitals using analytical and recurrence relations
• The three-center hybrid and four-center electron repulsion integrals over Slater-type orbitals using Guseinov rotation-angular function

Cites work

• scientific article; zbMATH DE number 3824228 (Why is no real title available?)
• scientific article; zbMATH DE number 3191217 (Why is no real title available?)
• A matrix representation of the translation operator with respect to a basis set of exponentially declining functions
• A new algorithm for accurate and fast numerical evaluation of hybrid and three-centre two-electron Coulomb integrals over Slater-type functions
• A simple derivation of the addition theorems of the irregular solid harmonics, the Helmholtz harmonics, and the modified Helmholtz harmonics
• Addition theorem of Slater type orbitals: a numerical evaluation of Barnett–Coulson/Löwdin functions
• An extremely efficient and rapid algorithm for numerical evaluation of three-centre nuclear attraction integrals over Slater-type functions
• Calculation of Interaction between Atoms with s-Electrons
• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
• Fast evaluation of molecular auxiliary functions \(A_{\alpha }\) and \(B_{n}\) by analytical relations

Cited in

(4)

• Evaluation of the auxiliary function \(G_{-ns}^{q}\) using basic overlap integrals over Slater type orbitals
• Use of auxiliary functions \({Q_{ns}^q}\) and \({G_{-ns}^q}\) in evaluation of multicenter integrals over integer and noninteger \(n\)-Slater type orbitals arising in Hartree-Fock-Roothaan equations for molecules
• Evaluation of two-center overlap integrals using slater type orbitals in terms of Bessel type orbitals
• On the accurate evaluation of overlap integrals over Slater type orbitals using analytical and recurrence relations

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