Ab Initio-Rechnungen zum F2-Molekül/ Different ab-initio calculations for the ground-state and some excited states of the F2-molecule
Open Access
- 1 May 1973
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 28 (5) , 704-708
- https://doi.org/10.1515/zna-1973-0529
Abstract
For the ground-state and the lower lying excited states of the fluorine-molecule VB -CI calculations with Slater-type orbitals and SCF -CI calculations with contracted Gauß-Lobe functions have been carried out. The SCF -CI method yields a fairly good description of the ground-state. But it is rather difficult to decide whether the SCF -CI calculations of the excited states are accurate or not. The discussion of the potential-curves of some higher excited states leads to the conjecture that the experimentally observed orange band-systems may belong to two transitions 1Σg -→ 1Πu and 1Σu + → 1Πg. But this should be checked in further calculations which must include higher orbitals as basis functions.Keywords
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