Calculation of two-center nuclear attraction integrals of Slater type orbitals with noninteger principal quantum numbers using Guseinov’s one-center expansion formulas and Löwdin-\(\alpha \) radial function. (English) Zbl 1246.82003
Summary: By using Guseinov’s one-center expansion formulas and Löwdin-\(\alpha \) radial function, the series expansion relations in a molecular coordinate system are established for the two-center nuclear attraction integrals of noninteger \(n^{\ast }\) Slater type orbitals in terms of basic two-center nuclear attraction integrals over integer \(n\) Slater functions. The Löwdin \(\alpha \)-radial function convoluted with the Guseinov’s one-center expansion formulas is one of the most important ingredients for accurate and efficient implementation of electronic structure calculation methods regardless of the Hartree-Fock-Roothaan (HFR) method. The proposed algorithm shows better performance in arbitrary quantum numbers, screening constants and location of orbitals, leading to significantly reduced run times.
MSC:
| 82-08 | Computational methods (statistical mechanics) (MSC2010) |
| 81V55 | Molecular physics |
| 81V45 | Atomic physics |
| 92E10 | Molecular structure (graph-theoretic methods, methods of differential topology, etc.) |
Keywords:
Slater type orbitals; noninteger principal quantum numbers; Guseinov \(\varPsi ^{\alpha }\)-exponential type orbitals; nuclear attraction integrals; gamma functionsReferences:
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