Partition Function and Dissociation Energy for Sc2X5Σ−u

An improved partition function for the Sc2 dimer including eight low-lying states has been computed at the multireference internally contracted ACPF level using large, generally contracted basis sets. The experimental third-law value for the dissociation energy is recomputed using the new dimer part...

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Bibliographic Details
Published in:Journal of molecular spectroscopy 1993-05, Vol.159 (1), p.17-23
Main Authors: Akeby, H., Pettersson, L.G.M.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:An improved partition function for the Sc2 dimer including eight low-lying states has been computed at the multireference internally contracted ACPF level using large, generally contracted basis sets. The experimental third-law value for the dissociation energy is recomputed using the new dimer partition function giving an experimental dissociation energy of 1.05 eV, a reduction by 0.07 eV compared with the earlier experimental value. The computed spectrum is very strongly affected by dynamical correlation so that lower-level theoretical approaches such as CASSCF are shown to give unreliable results.
ISSN:0022-2852
1096-083X
DOI:10.1006/jmsp.1993.1100