Vibronic coupling effects in trimeric mixed-valence clusters

V. Ya Gamurar; S. I. Boldyrev; A. V. Palii; B. S. Tsukerblat

doi:10.1007/BF00753566

Vibronic coupling effects in trimeric mixed-valence clusters

V. Ya Gamurar, S. I. Boldyrev, A. V. Palii, B. S. Tsukerblat

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The spectrum of a trimeric mired-valence cluster d₁-d₁-d₂ is calculated in the Piepha-Krausz-Schatz vibronic model. Based on the vibronic spectra obtained magnetic properties of the d₁-d₁-d₂ cluster are investigated It is shown that spin of the system's ground state may change not only as a result of double exchange reduction by vibronic coupling, but also due to a diflerence in the eneqy dependence of the lowest vibronic states on the vibronic coupling constant for diflerent total spin values. Unlike previous studies of vibronic interactions in the d₁-d₁-d₂ cluster, in this study the diagonalizations of the vibronic-coupling and double-exchange matrices are fuljilled simultaneously, using Lanczos' method. Due to this, all types 4 vibronic state mixing by double exchange could be taken into account properly.

Original language	English
Pages (from-to)	666-677
Number of pages	12
Journal	Journal of Structural Chemistry
Volume	34
Issue number	5
DOIs	https://doi.org/10.1007/BF00753566
State	Published - 1 Sep 1994

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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title = "Vibronic coupling effects in trimeric mixed-valence clusters",

abstract = "The spectrum of a trimeric mired-valence cluster d1-d1-d2 is calculated in the Piepha-Krausz-Schatz vibronic model. Based on the vibronic spectra obtained magnetic properties of the d1-d1-d2 cluster are investigated It is shown that spin of the system's ground state may change not only as a result of double exchange reduction by vibronic coupling, but also due to a diflerence in the eneqy dependence of the lowest vibronic states on the vibronic coupling constant for diflerent total spin values. Unlike previous studies of vibronic interactions in the d1-d1-d2 cluster, in this study the diagonalizations of the vibronic-coupling and double-exchange matrices are fuljilled simultaneously, using Lanczos' method. Due to this, all types 4 vibronic state mixing by double exchange could be taken into account properly.",

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T1 - Vibronic coupling effects in trimeric mixed-valence clusters

AU - Gamurar, V. Ya

AU - Boldyrev, S. I.

AU - Palii, A. V.

AU - Tsukerblat, B. S.

PY - 1994/9/1

Y1 - 1994/9/1

N2 - The spectrum of a trimeric mired-valence cluster d1-d1-d2 is calculated in the Piepha-Krausz-Schatz vibronic model. Based on the vibronic spectra obtained magnetic properties of the d1-d1-d2 cluster are investigated It is shown that spin of the system's ground state may change not only as a result of double exchange reduction by vibronic coupling, but also due to a diflerence in the eneqy dependence of the lowest vibronic states on the vibronic coupling constant for diflerent total spin values. Unlike previous studies of vibronic interactions in the d1-d1-d2 cluster, in this study the diagonalizations of the vibronic-coupling and double-exchange matrices are fuljilled simultaneously, using Lanczos' method. Due to this, all types 4 vibronic state mixing by double exchange could be taken into account properly.

AB - The spectrum of a trimeric mired-valence cluster d1-d1-d2 is calculated in the Piepha-Krausz-Schatz vibronic model. Based on the vibronic spectra obtained magnetic properties of the d1-d1-d2 cluster are investigated It is shown that spin of the system's ground state may change not only as a result of double exchange reduction by vibronic coupling, but also due to a diflerence in the eneqy dependence of the lowest vibronic states on the vibronic coupling constant for diflerent total spin values. Unlike previous studies of vibronic interactions in the d1-d1-d2 cluster, in this study the diagonalizations of the vibronic-coupling and double-exchange matrices are fuljilled simultaneously, using Lanczos' method. Due to this, all types 4 vibronic state mixing by double exchange could be taken into account properly.

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Vibronic coupling effects in trimeric mixed-valence clusters

Abstract

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