Tuning ab initio data to scattering length: the a (3)Sigma(+) state of KRb
Language English Country United States Media print
Document type Journal Article, Research Support, Non-U.S. Gov't
PubMed
17902885
DOI
10.1063/1.2790004
Knihovny.cz E-resources
- MeSH
- Models, Chemical MeSH
- Potassium chemistry MeSH
- Fourier Analysis MeSH
- Cold Temperature MeSH
- Scattering, Radiation * MeSH
- Potassium Radioisotopes chemistry MeSH
- Rubidium Radioisotopes chemistry MeSH
- Rubidium chemistry MeSH
- Light * MeSH
- Thermodynamics MeSH
- Vibration MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- Potassium MeSH
- Potassium Radioisotopes MeSH
- Rubidium Radioisotopes MeSH
- Rubidium MeSH
Interaction energies for the lowest triplet state a (3)Sigma(+) of KRb are calculated using high level ab initio methods. The interaction energies are then morphed so that the resulting potential energy curve yields 32 bound states and the correct scattering length for (40)K(87)Rb. Calculated vibrational spacings are shown to be in very good agreement with the available experimental Fourier transform and photoassociation vibrational data, but a different numbering scheme has to be used for the experimental vibrational assignment.
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Reduced Radial Curves of Diatomic Molecules
