Electronic structure and optical spectra of transition metal complexes by the effective Hamiltonian method

A. V. Soudackov, A. L. Tchougreeff, I. A. Misurkin

Research output: Contribution to journalArticlepeer-review

Abstract

A semiempirical effective Hamiltonian treatment is proposed for transition metal complexes, taking into account d-electron correlations, weak covalency of the metal-ligand bonds and the electronic structure of the ligand sphere. The technique uses the variation wave function which differs from the usual Hartree-Fock antisymmetrized product of molecular orbitals extended over the whole complex. The scheme is implemented and parameters describing the metal-ligand interactions are adjusted to reproduce d-d-excitation spectra of a number of octahedral MF64- (M=Mn, Fe, Co, Ni) anions, Mn(FH)62+ cation, CoCl64- anion, and a tetrahedral CoCl42- anion. The values of the parameters are reasonable, thus confirming the validity of the proposed scheme.

Original languageEnglish (US)
Pages (from-to)389-416
Number of pages28
JournalTheoretica Chimica Acta
Volume83
Issue number5-6
DOIs
StatePublished - Sep 1 1992

Keywords

  • Effective Hamiltonian
  • Electronic structure
  • Transition metal complexes
  • d-d-excitation spectra

ASJC Scopus subject areas

  • Chiropractics

Fingerprint Dive into the research topics of 'Electronic structure and optical spectra of transition metal complexes by the effective Hamiltonian method'. Together they form a unique fingerprint.

Cite this