Abstract
In linear MXM system, where M is transition metal and X is bridge-anion, the magnetic interaction is often antiferromagnetic. In Kanamori-Goodenough rule, the magnetic interaction can be predicted based on slight charge transfer from ligand anion to transition metal. As the magnetic interaction occurs between transition metal atoms via ligand anion, it is called “superexchange interaction”. In this chapter, superexchange interaction is reconsidered, from the viewpoint of molecular orbital theory. In fact, there are two direct interactions between transition metal and ligand anion. One is charge transfer, and the other is orbital overlap. Kanamori-Goodenough rule is revised (“superexchange rule”). In MnFMn, Mn4F4 and KMn8F12 models, the mechanism of superexchange interaction is explained according to superexchange rule. In Cu2F2 model, slight σ-type superexchange interaction occurs in bent CuFCu. Finally, two-atom bridge superexchange interaction is explained in MnCNMn model.
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Further Readings
Buijse MA (1991) Electron correlation Fermi and Coulomb holes dynamical and nondynamical correlation, pp 9–10
Kanamori J (1956) J Phys Chem Solids 10:p87–p98
Kanamori J (1960) J Appl Phys 31(5):14S–23S
Onishi T (2014) J Comput Chem Jpn 13(6):p319–p320
Onishi T (2012) Adv Quant Chem 64:p36–p39
Granovsky AA, Firefly version 8, http://classic.chem.msu.su/gran/firefly/index.html
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347–1363
Varetto U <MOLEKEL 4.3.>; Swiss National Supercomputing Centre. Manno, Switzerland
Huzinaga S, Andzelm J, Radzio-Andzelm E, Sakai Y, Tatewaki H, Klobukowski M (1984) Gaussian basis sets for molecular calculations. Elsevier, Amsterdam
Hariharan PC, Pople JA (1973) Theor Chim Acta 28:213–222
Francl MM, Pietro WJ, Hehre WJ, Binkley JS, Gordon MS, DeFrees DJ, Pople JA (1982) J Chem Phys 77(7):3654–3665
Rassolov VA, Pople JA, Ratner MA, Windus TL (1998) J Chem Phys 109(4):1223–1229
Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA (2001) J Comput Chem 22(9):976–984
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Onishi, T. (2018). Superexchange Interaction. In: Quantum Computational Chemistry. Springer, Singapore. https://doi.org/10.1007/978-981-10-5933-9_10
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DOI: https://doi.org/10.1007/978-981-10-5933-9_10
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