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Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method.

Lucas Lang1, Frank Neese1

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.

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This study extends a dynamic correlation method to include relativistic effects for magnetic phenomena and electron paramagnetic resonance (EPR) spectroscopy. The new approach offers improved accuracy for transition metal ions and complexes, especially in EPR parameter calculations.

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Area of Science:

  • Quantum Chemistry
  • Computational Spectroscopy
  • Relativistic Effects in Chemistry

Background:

  • Accurate theoretical descriptions of magnetic phenomena and electron paramagnetic resonance (EPR) spectroscopy require incorporating both electron correlation and relativistic effects.
  • Existing methods may not fully capture the interplay between static correlation, dynamic correlation, and relativistic contributions.

Purpose of the Study:

  • To extend the dynamic correlation dressed complete active space method to include spin-dependent relativistic effects.
  • To develop an effective Hamiltonian that treats static correlation, dynamic correlation, and relativistic effects simultaneously.
  • To introduce a novel singular value decomposition (SVD) analysis for g-matrices and A-matrices.

Main Methods:

  • Extension of the 2nd order dynamic correlation dressed complete active space method.
  • Incorporation of spin-orbit coupling, magnetic hyperfine coupling, Zeeman interaction, and direct electronic spin-spin coupling.
  • Application of singular value decomposition (SVD) for analyzing g- and A-matrices.

Main Results:

  • The developed method successfully incorporates static correlation, dynamic correlation, and relativistic effects.
  • Calculations for first-row transition metal ions and complexes show results comparable to NEVPT2/QDPT.
  • Improved agreement with experimental EPR parameters for Cu(ii) complexes was achieved by considering state-mixing with ligand-to-metal-charge-transfer configurations.

Conclusions:

  • The new method provides a robust framework for studying magnetic properties and EPR spectroscopy.
  • The SVD analysis offers valuable insights into the physical contributions to g- and A-matrices.
  • Further refinements are needed for achieving quantitative agreement with experimental data in complex systems.