Elsevier

Chemical Physics Letters

Volume 174, Issue 2, 2 November 1990, Pages 208-212
Chemical Physics Letters

Ab initio pseudopotential study of the 9Σ and 7Σ states of GdO

https://doi.org/10.1016/0009-2614(90)80108-PGet rights and content

Abstract

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, ϖe = 845 cm−1) are in good agreement with corresponding experimental data (Re = 1.812 Å, D0 = 7.39 eV, ϖe = 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.

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