The application of the coupled cluster method restricted to single and double excitations (CCSD) to a non-Hat-tree-Fock determinantal reference wavefunction is examined, with particular emphasis on the case of spin-restricted open shell reference states. By considering the perturbation expansions of
Optical excitation in small ionized sodium clusters: closed-shell and open-shell systems
✍ Scribed by C. Bréchignac; Ph. Cahuzac; F. Carlier; M. de Frutos; J. Leygnier
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 523 KB
- Volume
- 189
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Photoabsorption cross-section profiles have been obtained for closed-shell and open-shell ionized size-selected sodium clusters
Na,+ , Na:, and Na:, The spill-out of the valence electron cloud explains the red-shifted collective excitation frequency with regard to the Mie frequency. Quantum-mechanical calculations may give energy positions of the resonant structures consistent with the experiment. However, the absolute parameters of the profiles suggest that some oscillator strength is missing.
📜 SIMILAR VOLUMES
## Abstract The coupled‐cluster variational‐like direct approach to the calculation of ionization and electron attachment energies and of excitation energies is applied to several π‐electron model systems, using the PPP Hamiltonian with various parametrizations. A simple approximation, which repres