Cu and Ag as one-valence-electron atoms: CI results and quadrupole corrections for Cu2, Ag2, CuH, and AgH
- 15 September 1984
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 81 (6) , 2732-2736
- https://doi.org/10.1063/1.447992
Abstract
Our recent pseudopotential results for Cu2, Ag2, CuH, and AgH [J. Chem. Phys. 7 9, 5532 (1983)] are refined in two ways: (i) the density‐functional approximation for valence correlation is replaced by a CI treatment, and (ii) the dipole polarization potential describing core‐valence correlation is supplemented by a quadrupole correction term.Keywords
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