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Superexchange Interaction

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Quantum Computational Chemistry
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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

  1. Buijse MA (1991) Electron correlation Fermi and Coulomb holes dynamical and nondynamical correlation, pp 9–10

    Google Scholar 

  2. Kanamori J (1956) J Phys Chem Solids 10:p87–p98

    Article  Google Scholar 

  3. Kanamori J (1960) J Appl Phys 31(5):14S–23S

    Article  CAS  Google Scholar 

  4. Onishi T (2014) J Comput Chem Jpn 13(6):p319–p320

    Article  Google Scholar 

  5. Onishi T (2012) Adv Quant Chem 64:p36–p39

    Google Scholar 

  6. Granovsky AA, Firefly version 8, http://classic.chem.msu.su/gran/firefly/index.html

  7. 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

    Article  CAS  Google Scholar 

  8. Varetto U <MOLEKEL 4.3.>; Swiss National Supercomputing Centre. Manno, Switzerland

    Google Scholar 

  9. Huzinaga S, Andzelm J, Radzio-Andzelm E, Sakai Y, Tatewaki H, Klobukowski M (1984) Gaussian basis sets for molecular calculations. Elsevier, Amsterdam

    Google Scholar 

  10. Hariharan PC, Pople JA (1973) Theor Chim Acta 28:213–222

    Article  CAS  Google Scholar 

  11. Francl MM, Pietro WJ, Hehre WJ, Binkley JS, Gordon MS, DeFrees DJ, Pople JA (1982) J Chem Phys 77(7):3654–3665

    Article  CAS  Google Scholar 

  12. Rassolov VA, Pople JA, Ratner MA, Windus TL (1998) J Chem Phys 109(4):1223–1229

    Article  CAS  Google Scholar 

  13. Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA (2001) J Comput Chem 22(9):976–984

    Article  CAS  Google Scholar 

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Correspondence to Taku Onishi .

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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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