We have calculated the electronic states of Rb 2 by multireference configuration interactions using the averaged relativistic effective small-core potential and the core-polarization potential. The potential energy curves for a large number of states dissociating into from 5s + 5s up to 7s + 5s asym
Theoretical Study of the Electronic Structure of the KRb Molecule
✍ Scribed by S. Rousseau; A.R. Allouche; M. Aubert-Frécon
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 198 KB
- Volume
- 203
- Category
- Article
- ISSN
- 0022-2852
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✦ Synopsis
Upon request of experimentalists now engaged in high-resolution spectroscopic investigations of the molecule KRb, we have determined the potential energy of electronic states 2Sϩ1 ⌳ (ϩ) correlating up to the limit K(5p) ϩ Rb(5s) and of electronic states ⍀ (ϩ/Ϫ) correlating up to the limit K(4s) ϩ Rb(4d 2 D 3/ 2 ) in a large range of internuclear distance R. For the five states so far observed, the agreement between calculated and experimental molecular constants is good with ⌬R e Ͻ 0.08 Å, ⌬ e Ͻ 6 cm Ϫ1 , and ⌬T e Ͻ 140 cm Ϫ1 . Extensive numerical data for energies versus R have been listed in a data base available at http://www.idealibrary.com.
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