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Correlation consistent basis sets for actinides. I. The Th and U atoms.

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  • 1Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA.

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New basis sets for thorium and uranium actinides enable accurate thermochemistry calculations. These new sets, based on pseudopotential and Douglas-Kroll-Hess Hamiltonians, improve predictions for molecular properties.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Relativistic Quantum Chemistry

Background:

  • Accurate theoretical modeling of heavy elements, particularly actinides like thorium and uranium, is challenging due to relativistic effects and electron correlation.
  • Existing basis sets may not fully capture the complex electronic structure of actinides, limiting the accuracy of computational thermochemistry.
  • Development of robust and systematic basis sets is crucial for reliable predictions of molecular properties for these elements.

Purpose of the Study:

  • To develop new correlation-consistent basis sets for thorium and uranium, applicable to both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians.
  • To provide basis sets of varying quality (double- to quadruple-zeta) that account for valence and outer-core electron correlation.
  • To assess the performance of these new basis sets in high-level thermochemical calculations for actinide compounds.

Main Methods:

  • Development of new basis sets (cc-pVnZ-PP, cc-pwCVnZ-PP, cc-pVnZ-DK3, cc-pwCVnZ-DK3) for Th and U, up to quadruple-zeta quality.
  • Construction of PP sets using small-core, 60-electron pseudopotentials and DK3 sets with the 3rd-order DKH Hamiltonian.
  • Application of coupled cluster composite thermochemistry methods to actinide fluorides (ThFn, UFn) and thorium dioxide (ThO2).

Main Results:

  • The new basis sets exhibit systematic convergence towards the complete basis set limit for both Hartree-Fock and correlated calculations.
  • Calculated 298 K atomization enthalpies for ThF4, ThF3, ThF2, and ThO2, as well as bond dissociation energies for ThF4/ThF3 and UF6/UF5, closely match experimental values.
  • Enthalpies of formation for these species show excellent agreement with experimental data, validating the accuracy of the developed basis sets and composite schemes.

Conclusions:

  • The newly developed correlation-consistent basis sets for Th and U are highly effective for accurate thermochemical predictions, comparable to those for lighter elements.
  • Both PP and DK3 approaches yield accurate results, with differences increasing with the actinide's oxidation state.
  • These basis sets enable reliable application of advanced computational methods for studying the chemistry of actinides.