Hartree-fock functions in calculating the optical characteristics of atoms and molecules

Hartree-fock functions in calculating the optical characteristics of atoms and molecules

The authors consider the examples of simple atoms in a comparison of the random-phase and configuration-interaction methods of calculating major spectroscopic characteristics of atoms and molecules. Three pages of tables present the results of their comparative calculations. They conclude that the r...

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Veröffentlicht in:Theor. Exp. Chem. (Engl. Transl.); (United States) 1985-11, Vol.20 (6), p.614-620
Hauptverfasser: Kukanov, M. A., Malykhanov, Yu. B.
Format: Artikel
Sprache:eng
Schlagworte:
360102 - Metals & Alloys- Structure & Phase Studies
360202 - Ceramics, Cermets, & Refractories- Structure & Phase Studies
ALKALI METAL COMPOUNDS
ALKALINE EARTH METALS
ATOMS
BERYLLIUM
CALCULATION METHODS
COMPARATIVE EVALUATIONS
CONFIGURATION INTERACTION
ELECTRONIC STRUCTURE
ELEMENTS
FLUIDS
GASES
HARTREE-FOCK METHOD
HELIUM
HYDRIDES
HYDROGEN COMPOUNDS
LITHIUM COMPOUNDS
LITHIUM HYDRIDES
MATERIALS SCIENCE
METALS
MOLECULAR STRUCTURE
MOLECULES
NONMETALS
NUCLEAR STRUCTURE
OPTICAL PROPERTIES
PHYSICAL PROPERTIES
RANDOM PHASE APPROXIMATION
RARE GASES
SPECTROSCOPY
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Beschreibung
Zusammenfassung:The authors consider the examples of simple atoms in a comparison of the random-phase and configuration-interaction methods of calculating major spectroscopic characteristics of atoms and molecules. Three pages of tables present the results of their comparative calculations. They conclude that the random phase method does not give satisfactory agreement with experiment and that the configuration-interaction method gives more hopeful results.
ISSN:0040-5760
1573-935X
DOI:10.1007/BF00568914