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Development and Application of a Complete Active Space Spin-Orbit Configuration Interaction Program Designed for
Tilmann Bodenstein1,2, Andreas Heimermann3, Karin Fink4
1Hylleraas Centre for Quantum Molecular Sciences, Dpt. of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315, Oslo, Norway.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|September 10, 2021
Summary
A new program accurately calculates magnetic properties of metal complexes by directly including spin-orbit interactions. This efficient method aids in understanding complex magnetic behaviors in polynuclear systems.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Materials Science
Background:
- Accurate description of magnetic properties in polynuclear metal complexes is crucial for understanding their behavior.
- Partially filled d- and f-shells in metal ions present significant challenges for theoretical modeling due to strong electron correlation and spin-orbit coupling.
Purpose of the Study:
- To develop and present an efficient computational program for describing magnetic properties of polynuclear metal complexes.
- To enable detailed analysis of the interplay between different metal centers within a complex.
- To calculate magnetic D-tensors, g-tensors, and temperature-dependent magnetic susceptibilities.
Main Methods:
- A spin-orbit configuration interaction program directly incorporating spin-orbit operators based on Slater-determinants.
- Block-Davidson-type diagonalization for obtaining the lowest energy states.
- Utilizing localized active orbitals and tensor products of single-center wave functions for efficient construction of starting vectors.
Main Results:
- The program demonstrates high efficiency due to fast convergence, particularly in cases of weak metal center coupling.
- Demonstrated applicability and performance on a trinuclear transition metal complex (CoII VII CoII ).
- Successful calculation of magnetic properties including D-tensors, g-tensors, and magnetic susceptibilities.
Conclusions:
- The developed spin-orbit configuration interaction program is a powerful and efficient tool for studying magnetic properties of complex polynuclear metal systems.
- The method allows for a nuanced understanding of the magnetic contributions from individual metal centers and their interactions.
Keywords:
ab initio methodsmagnetic propertiesmolecole magnetsspin-orbit couplingtransition metal complexesMore Related Videos
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