On the accurate evaluation of overlap integrals over Slater type orbitals using analytical and recurrence relations
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Publication:3067271
zbMATH Open1203.65060arXiv0704.3887MaRDI QIDQ3067271FDOQ3067271
Authors: Israfil I. Guseinova, Bahtiyar A. Mamedov 
Publication date: 20 January 2011
Full work available at URL: https://arxiv.org/abs/0704.3887
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
Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Numerical approximation and computational geometry (primarily algorithms) (65D99)
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 that?)
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