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Calculation and analysis of the low-lying excited 3,1Σ+ states of copper hydride

✍ Scribed by M. Hliwa; J.C. Barthelat; M. Pélissier; F. Spiegelmann

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
346 KB
Volume
132
Category
Article
ISSN
0009-2614

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✦ Synopsis

The lowest singlet and triplet Z + potential-energy curves for the copper hydride molecule are investigated by means of valence-only CI calculations using non-empirical pseudopotentials derived from relativistic atomic calculations. Calculated spectroscopic constants are in good agreement with experimental data. The complex behaviour of the potential curves is discussed in terms of a diabatic description.

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