High-spin-low-spin transitions in Fe(II) complexes by effective Hamiltonian method

Andrei L. Tchougréeff, Alexander V. Soudackov, Igor A. Misurkin, Hélène Bolvin, Olivier Kahn

Research output: Contribution to journalArticlepeer-review

Abstract

The high-spin-low-spin (HS-LS) transition in iron(II) complexes was studied by the recently developed quantum chemical effective Hamiltonian method. This method uses a trial wave function which is an antisymmetrized product of the fully correlated function of d-electrons and of the Slater determinant of the ligand MOs instead of the conventional Hartree-Fock single determinant trial wave function built of the molecular orbitals spread over an entire complex. This approach allowed us to explicitly take into account the d-electron correlations, the weak covalence of the metal-ligand bonds, and the electronic structure of the ligands. The cooperativity effects in the HS-LS transition occurring in the crystals are briefly discussed and the contribution from the Coulomb forces to the intermolecular interaction responsible for the cooperativity is estimated.

Original languageEnglish (US)
Pages (from-to)19-26
Number of pages8
JournalChemical Physics
Volume193
Issue number1-2
DOIs
StatePublished - Apr 1 1995

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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