Electronic structure of Rh, RhH, and Rh2 as derived from a b i n i t i o (configuration interaction) calculations

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Abstract
The electronic structure of Rh, RhH, and Rh2 in their ground and low‐lying electronic states has been studied using nonempirical relativistic pseudopotentials and moderately large basis sets including f‐type functions. The energy splitting 4F–2D, ionization potential and electron affinity of Rh have been obtained and compared with experimental results. A rather good agreement being found in all cases. For RhH the 3Δ, 3Π, 3Φ, 3Σ− and 1Σ+ electronic states were studied. The ground state being 3Δ in agreement with previous theoretical studies. The calculated De for RhH was found to be in a nice agreement with the experimental value. For Rh2 eight electronic states symmetrically dissociating into the ground state of the isolated atoms have been selected. Moreover a search for lowest electronic states has also been performed among those electronic states dominated by electronic configurations which (at re ) do not correlate with the ground state of the isolated atoms. The lowest electronic state was a 5Δu, the De corresponding to this state is 1.500 eV which is only 62% of the experimental value. The possibility of a metal–metal multiple bond in Rh2 has also been considered by studying the lowest 1Σ+ electronic state. This state was found to lie higher than all the quintuplets considered in this work.