Vibronic Model for Intercommunication of Localized Spins via Itinerant Electron
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Vibronic Model for Intercommunication of Localized Spins via Itinerant Electron

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Vibronic Model for Intercommunication of Localized Spins via Itinerant Electron

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Palii, Andrew; Aldoshin, Sergey; Tsukerblat, Boris; Clemente Juan, Juan Modesto; Coronado Miralles, Eugenio
This document is a artículoDate2019
Here we propose a vibronic pseudo Jahn-Teller (JT) model for partially delocalized mixed valence (MV) molecules aimed to the description of the magnetic coupling between the localized spins mediated by the delocalized electron. The model involves the following key interactions: electron transfer in the spin-delocalized subsystem which is mimicked by a dimeric unit, coupling of the itinerant electrons with the molecular vibrations and isotropic magnetic exchange between the localized spins and delocalized electron. The pseudo JT vibronic coupling which is considered in the framework of the Piepho, Krausz and Schatz (PKS) model adapted to the case of partially delocalized MV molecules. It is revealed (qualitatively and quantitively) how the vibronic coupling affects the connection of the localized spins via the itinerant electron.

    Palii, Andrew Aldoshin, Sergey Tsukerblat, Boris Clemente Juan, Juan Modesto Coronado Miralles, Eugenio 2019 Vibronic Model for Intercommunication of Localized Spins via Itinerant Electron Journal of physical chemistry. C. 123 9 5746 5760
https://doi.org/10.1021/acs.jpcc.8b12380

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