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Correlation consistent basis sets for lanthanides: The atoms La-Lu.

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|August 8, 2016
PubMed
Summary
This summary is machine-generated.

New basis sets for lanthanides, developed using the Douglas-Kroll-Hess (DKH3) Hamiltonian, accurately predict ionization potentials and molecular properties. These computational tools improve accuracy for lanthanide electronic structure calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Lanthanide elements present unique challenges in electronic structure calculations due to their complex electronic configurations.
  • Accurate theoretical methods are crucial for understanding lanthanide properties and their applications.

Purpose of the Study:

  • To develop and validate all-electron correlation consistent basis sets for lanthanides (La-Lu) using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian.
  • To benchmark the accuracy of these new basis sets for calculating ionization potentials and molecular properties of lanthanide compounds.

Main Methods:

  • Development of basis sets (cc-pVnZ-DK3 and cc-pwCVnZ-DK3) for lanthanides, including valence and outer-core correlation.
  • Application of the DKH3 coupled cluster singles and doubles with perturbative triples (CCSD(T)) method for electronic structure calculations.
  • Extrapolation to the complete basis set (CBS) limit and inclusion of spin-orbit coupling effects.

Main Results:

  • Systematic convergence of Hartree-Fock and correlation energies towards CBS limits was observed.
  • Calculated ionization potentials for La-Lu showed excellent agreement with experimental values, with average errors of 0.52, 1.14, and 4.24 kcal/mol for the 1st, 2nd, and 3rd IPs, respectively.
  • Benchmark calculations for Gd2, GdF, and GdF3 yielded accurate equilibrium geometries, atomization energies, and heats of formation, improving upon existing experimental data.

Conclusions:

  • The developed DKH3 basis sets provide highly accurate results for lanthanide electronic structure.
  • These basis sets are suitable for high-level quantum chemical calculations, enabling precise predictions of lanthanide properties.
  • The study offers valuable computational tools for advancing research in lanthanide chemistry and materials science.