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Ground-state properties of alkali dimers XY (X, Y=Li to Cs)

1986; American Institute of Physics; Volume: 84; Issue: 9 Linguagem: Inglês

10.1063/1.450649

1520-9032

G. Igel-Mann, Ulrich Wedig, Patricio Fuentealba, Hermann Stoll,

Molecular Spectroscopy and Structure

Pseudopotential configuration interaction (CI) calculations using large basis sets have been performed for all homonuclear and heteronuclear alkali dimers XY (X,Y=Li to Cs). Results are given for ground-state spectroscopic constants. The maximum deviations from accurate experimental data are 0.03 Å for Re, 0.02 eV for De, 4 cm−1 for ωe, 0.02 eV for ionization energies, and 0.1 D for dipole moments. Predictions are made for a number of experimentally uncertain or unknown values.