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Partition Function and Dissociation Energy for Sc2X5Σ−u

✍ Scribed by H. Akeby; L.G.M. Pettersson

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 384 KB
Volume: 159
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.1993.1100

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✦ Synopsis

An improved partition function for the (\mathrm{Sc}_{2}) 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 \mathrm{eV}). a reduction by (0.07 \mathrm{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. (c. 1943 Academic Press, Inc.

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