Calculation of open p-shell atoms in the algebraic approach of the Hartree–Fock method
| Autor: | M. V. Gorshunov, Yu. B. Malykhanov, S. V. Evseev |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
Chemistry
Nuclear Theory Hartree–Fock method Unrestricted Hartree–Fock Condensed Matter Physics Atomic orbital Fock matrix Atomic theory Quantum mechanics Atom Physics::Atomic and Molecular Clusters Restricted open-shell Hartree–Fock Physics::Atomic Physics Physics::Chemical Physics Atomic physics Open shell Spectroscopy |
| Zdroj: | Journal of Applied Spectroscopy. 79:1-10 |
| ISSN: | 1573-8647 0021-9037 |
| DOI: | 10.1007/s10812-012-9557-7 |
| Popis: | Highly precise calculations of analytical Hartree–Fock orbitals and energies have been performed within the limits of the Roothaan–Hartree–Fock atomic theory (Roothaan–Bagus method) for all open p-shell atoms of the Periodic Table. They were calculated in an algebraic approach using Slater-type atomic orbitals (AOs) as basis functions. Nonlinear parameters (orbital exponents) of AOs were optimized with exceptional accuracy by second-order methods. As a result, it was possible to satisfy exactly the virial relation (10–14–10–17) with calculated atomic term energies being close to the Hartree–Fock limit. |
| Databáze: | OpenAIRE |
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