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Study of the An–Cl bond contraction in actinide trichlorides

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Abstract

The variation of the An–Cl bond distance in ground-state actinide trichloride (AnCl3) molecules has been studied by density functional theory calculations using the B3LYP exchange–correlation functional in conjunction with small-core relativistic energy-consistent pseudopotentials for the actinides. The ground electronic states and the ground-state molecular properties of the trichlorides of heavy actinides (An = Bk–Lr) are reported in this paper the first time. Extending the present results with literature data on the light actinide trichlorides (AnCl3, An = Th–Cm), the trend in the bond distance has been evaluated for the whole actinide row. The contraction is well manifested in the major part of the actinide row (An = U–Fm). The deviations at the beginning (Th, Pa) and end of the row (Md, No) have been explained by minor differences in the bonding interactions.

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Acknowledgments

The Hungarian Scientific Research Foundation (OTKA No. 75972) is acknowledged for financial support.

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Authors and Affiliations

  1. European Commission, Joint Research Centre, Institute for Transuranium Elements, P.O. Box 2340, 76125, Karlsruhe, Germany

    Attila Kovács & Rudy J. M. Konings

  2. Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szt. Gellért tér 4, Budapest, 1111, Hungary

    Dénes Szieberth & Balázs Krámos

Authors
  1. Attila Kovács
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  2. Rudy J. M. Konings
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  3. Dénes Szieberth
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  4. Balázs Krámos
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Corresponding author

Correspondence to Attila Kovács.

Electronic supplementary material

Selected properties of the excited states found in our test calculations switching occupied and virtual molecular orbitals.

Supplementary material 1 (DOC 51 kb)

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Kovács, A., Konings, R.J.M., Szieberth, D. et al. Study of the An–Cl bond contraction in actinide trichlorides. Struct Chem 25, 991–996 (2014). https://doi.org/10.1007/s11224-014-0406-6

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  • DOI: https://doi.org/10.1007/s11224-014-0406-6

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