期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 21, 页码 6762-6770出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b02417
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资金
- Swiss National Science Foundation
- Max Planck Society
- Hessen State Ministry of Higher Education, Research and the Arts
A new tool for the interpretation of multiconfigurational wave functions representing the spin states of exchange-coupled transition metal complexes is introduced. Based on orbital entanglement measures, herein derived from multiconfigurational density matrix renormalization group calculations, the complexity of the wave function is reduced, thus facilitating a connection with established concepts for the interpretation of magnetically coupled systems. We show that the entanglement of localized orbitals with a small basis set is a good representation of the magnetic coupling topology and that it is sensitive to chemical changes in homologous complexes. Furthermore, we introduce a measure for the magnetic relevance of orbitals in the active subspace and a concept for the quantitative comparison of different chemical species. The approach presented here will be easily applicable to higher nuclearity clusters, providing a direct insight into all states of the Heisenberg spin ladder for systems previously accessible only by single-configurational methods.
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