ABINITIO PSEUDOPOTENTIAL STUDY OF THE 9-SIGMA-STATE AND 7-SIGMA-STATE OF GDO

Ab initio SCF and CISD calculations using nonrelativistic and quasirelativistic energy-adjusted pseudopotentials for Gd have been performed for the 9Σ- ground state and the 7Σ- excited state of GdO. At the highest level of approximation the derived theoretical spectroscopic constants for the ground state (Re = 1.822 Å, De = 6.17 eV, π{variant}e = 845 cm-1) are in good agreement with corresponding experimental data (Re = 1.812 Å, D0 = 7.39 eV, π{variant}e = 824 cm-1). Relativistic effects lead to a bond length expansion of 0.016 Å and a lowering of the dissociation energy of 0.44 eV. © 1990.