Concepedia

Cu and Ag as one-valence-electron atoms: CI results and quadrupole corrections for Cu2, Ag2, CuH, and AgH

Hermann Stoll, Patricio Fuentealba, Peter Schwerdtfeger, J. Flad, László von Szentpály

The Journal of Chemical Physics · 1984 · 125 citations · 21 references

DOI

Concepts

Abstract

Our recent pseudopotential results for Cu2, Ag2, CuH, and AgH [J. Chem. Phys. 79, 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.

References

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Treatment of intershell correlation effects in <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms

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Relativistic effects on <i>R</i> <i>e</i> and <i>D</i> <i>e</i> in AgH and AuH from all-electron Dirac–Hartree–Fock calculations

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Supersonic copper clusters

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On the calculation of correlation energies in the spin-density functional formalism

Hermann Stoll, Chrysso M. E. Pavlidou, Heinzwerner Preuß · Theoretica Chimica Acta · 1978 · 262 citations

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