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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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dc.contributor.author	Palii, Andrew
dc.contributor.author	Aldoshin, Sergey
dc.contributor.author	Tsukerblat, Boris
dc.contributor.author	Clemente Juan, Juan Modesto
dc.contributor.author	Coronado Miralles, Eugenio
dc.date.accessioned	2020-04-23T11:34:06Z
dc.date.available	2020-04-23T11:34:06Z
dc.date.issued	2019
dc.identifier.citation	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
dc.identifier.uri	https://hdl.handle.net/10550/74014
dc.description.abstract	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.
dc.language.iso	eng
dc.relation.ispartof	Journal of physical chemistry. C., 2019, vol. 123, num. 9, p. 5746-5760
dc.subject	Fisicoquímica
dc.subject	Energia
dc.subject	Quàntums, Teoria dels
dc.title	Vibronic Model for Intercommunication of Localized Spins via Itinerant Electron
dc.type	journal article	es_ES
dc.date.updated	2020-04-23T11:34:06Z
dc.identifier.doi	10.1021/acs.jpcc.8b12380
dc.identifier.idgrec	130981
dc.rights.accessRights	open access	es_ES