Cu and Ag as one-valence-electron atoms: Pseudopotential CI results for CuO and AgO
- 15 September 1984
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 81 (6) , 2737-2740
- https://doi.org/10.1063/1.447945
Abstract
Semiempirical pseudopotentials, representing singly ionized X+ cores (X=Cu, Ag), are used to determine bond lengths, dissociation energies, and dipole moments of the 2Π ground states of CuO and AgO. In addition, X 2Π→A 2Σ+ excitation energies are given for both molecules. The influence of core polarization and valence correlation is discussed.Keywords
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