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| Titel: |
Ab initio configuration interaction study on the electronic structure of the X2Σ+, B2Σ+ and 32Σ+ states of SiO+ |
| Auteur: |
HONJOU, NOBUMITSU |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 101 (2003) nr. 1-2 pagina's 131-141 |
| Jaar: |
2003-01-10 |
| Inhoud: |
The energy levels and electronic structure of the X2Σ+, B2Σ+ and 32Σ+ states of SiO+ are studied using ab initio configuration interaction (CI) calculations at and around their equilibrium internuclear distances Re. Spectroscopic constants and the vertical excitation energy from the SiO+ X2Σ+ state are predicted for the 32Σ+ state. Based on the calculated CI wavefunctions, avoided crossings of the potential energy curve for the 32Σ+ state and a near-degeneracy effect in the avoided crossing region are examined. The effects of the mixing of excited configuration state functions in the total electronic wavefunctions for the 1-3 2Σ+ states are investigated by analysing correlation energies in terms of the contributions from classes of excited configurations. The importance of both the near-degeneracy effect and the correlation energy effect in describing correctly the electronic structure of the 3 2Σ+ state in the neighbourhood of its Re is discussed. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
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