Theoretical study of the electronic structure of the BaH molecule

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The electronic structure of BaH is investigated using a 10-electron relativistic pseudopotential on Ba, frozen core configuration interaction (CI) with three active electrons and core-polarization potential. Fine structure is taken into account with a semiempirical spin–orbit operator. The electronic properties of all states dissociating into Ba(6s2,6s15d1,6s16p1) +H(1s) are obtained and generally found in agreement with experiment within 0.03 Å for equilibrium distances, 300 cm−1 for transition energies, 30 cm−1 for vibrational frequencies, except for the D 2Σ+ state. The methodology used in this work is discussed in the light of the results presented here.