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Effect of magnetic exchange, double exchange, vibronic coupling, and asymmetry on magnetic properties in d 2 – d 3 mixed‐valence dimers
Author(s) -
Yang Xiaohua,
Hu Haiquan,
Chen Zhida
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20494
Subject(s) - vibronic coupling , delocalized electron , chemistry , valence (chemistry) , adiabatic process , asymmetry , magnetic moment , condensed matter physics , vibronic spectroscopy , inductive coupling , atomic physics , coupling (piping) , molecular physics , physics , excited state , quantum mechanics , materials science , organic chemistry , metallurgy
The effect of magnetic exchange, double exchange, vibronic coupling, and asymmetry on magnetic properties of d 2 – d 3 systems is discussed. The temperature‐dependent magnetic moment was calculated with the semiclassical adiabatic approach. The results show that the vibronic coupling from the out‐of‐phase breathing vibration on the metal sites (Piepho, Krausz, and Schatz [PKS] model) and the vibronic coupling from the stretching vibration between the metal sites ( P model) favor the localization and delocalization of the “extra” electron in mixed‐valence dimers, respectively. The magnetic properties are determined by the interplay among magnetic exchange, double exchange, and vibronic coupling. The results obtained by analyzing d 2 – d 3 systems can be generalized to other full delocalized dinuclear mixed valence systems with a unique transferable electron. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005