Interpretation of Exchange Interaction through Orbital Entanglement

Recently, the analysis of single-orbital entropy and mutual information has been introduced as a tool for the investigation of contributions to the exchange (J) coupling between open-shell metal ions [Stein et al. J. Phys. Chem. Lett. 2019, 10, 6762–6770]. Here, we show that this analysis may lead t...

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Veröffentlicht in:	The journal of physical chemistry letters 2021-02, Vol.12 (4), p.1268-1274
Hauptverfasser:	Chalupský, Jakub, Srnec, Martin, Yanai, Takeshi
Format:	Artikel
Sprache:	eng
Schlagworte:	Physical Insights into Quantum Phenomena and Function
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