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Pseudopotential study of the rare earth monohydrides, monoxides and monofluorides

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Abstract

Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials for fixed 4f subconfigurations of the rare earth elements La through Lu together with corresponding optimized valence basis sets have been used in SCF and CI(SD) calculations to determine the spectroscopic constants for the energetically low lying superconfigurations of the lanthanide monohydrides, monoxides and monofluorides. The experimentally observed trends in dissociation energies, bond lengths and vibrational frequencies for the ground states of the calculated superconfigurations of the monoxides and monofluorides are well reproduced. The results for the monohydrides are mainly predictions.

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  1. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Germany

    M. Dolg & H. Stoll

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  1. M. Dolg
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  2. H. Stoll
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Dolg, M., Stoll, H. Pseudopotential study of the rare earth monohydrides, monoxides and monofluorides. Theoret. Chim. Acta 75, 369–387 (1989). https://doi.org/10.1007/BF00526695

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  • DOI: https://doi.org/10.1007/BF00526695

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