One- and multiconfigurational study of excited states of He atom in a small impenetrable cavity
| Autor: | Vladimir I. Pupyshev, Henry Montgomery |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Helium atom
Chemistry Walsh diagram 02 engineering and technology Radius Configuration interaction 021001 nanoscience & nanotechnology 01 natural sciences Electronic states chemistry.chemical_compound Excited state 0103 physical sciences Atom Physical and Theoretical Chemistry Atomic physics 010306 general physics 0210 nano-technology |
| Zdroj: | Theoretical Chemistry Accounts. 136 |
| ISSN: | 1432-2234 1432-881X |
| Popis: | The system of ten low-lying electronic states of a helium atom placed in the center of an impenetrable spherical cavity of radius R c is studied for the case of small cavities. The methods for numerical and qualitative study of the atomic systems in small cavities are analyzed. The problem is studied by the finite-difference variants of the restricted SCF, the simple restricted CI and explicitly correlated Hylleraas-type approximations (for S-states). The limited applicability of the SCF approximation for excited states is demonstrated. The importance of the relatively low-lying configurations 2p 2 and corresponding states 1S, 3P and 1D is confirmed by numerical calculations and correlation diagrams. |
| Databáze: | OpenAIRE |
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