On the accurate evaluation of overlap integrals over Slater type orbitals using analytical and recurrence relations

zbMATH Open1203.65060MaRDI QIDQ3067271FDOQ3067271

Authors Israfil I. Guseinova, Bahtiyar A. Mamedov 

Publication date 20 January 2011

Full work available at URL https://arxiv.org/abs/0704.3887

zbMATH Keywords

recurrence relationsSlater type orbitalsauxiliary functionsoverlap integrals

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Numerical approximation and computational geometry (primarily algorithms) (65D99)

Recommendations

• Calculations of overlap integrals over Slater type orbitals using recurrence relations for expansion coefficients
• Accurate evaluation of overlap integrals of Slater type orbitals with noninteger principal quantum numbers using complete orthonormal sets of \(Y^{a}\) - exponential type orbitals
• Use of Filter-Steinborn \(B\) and Guseinov \({Q_{ns}^q}\) auxiliary functions in evaluation of two-center overlap integrals over Slater type orbitals
• Evaluation of two-center overlap integrals using slater type orbitals in terms of Bessel type orbitals
• Evaluation of the auxiliary function \(G_{-ns}^{q}\) using basic overlap integrals over Slater type orbitals

Cited In (10)

• Evaluation of the auxiliary function \(G_{-ns}^{q}\) using basic overlap integrals over Slater type orbitals
• Use of Filter-Steinborn \(B\) and Guseinov \({Q_{ns}^q}\) auxiliary functions in evaluation of two-center overlap integrals over Slater type orbitals
• Accurate evaluation of overlap integrals of Slater type orbitals with noninteger principal quantum numbers using complete orthonormal sets of \(Y^{a}\) - exponential type orbitals
• Calculations of overlap integrals over Slater type orbitals using recurrence relations for expansion coefficients
• Two-center overlap integrals, three dimensional adaptive integration, and prolate ellipsoidal coordinates
• Molecular integrals for Slater type orbitals using Coulomb Sturmians
• Use of recursion and analytical relations in evaluation of hypergeometric functions arising in multicenter integrals with noninteger \(n\) Slater type orbitals
• Addition theorem of Slater type orbitals: a numerical evaluation of Barnett–Coulson/Löwdin functions
• Algebraic derivation of Franck-Condon overlap integrals for diatomic molecules
• Title not available (Why is no real title available?)

Uses Software

• Mathematica
• Turbo Pascal

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