Effective Hamiltonian-crystal field on the INDO level: Calculations of d-d spectra of some iron (II) compounds

✍ Scribed by Alexander V. Soudackov; Karl Jug

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 229 KB
• Volume: 62
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)62:4<403::aid-qua8>3.0.co;2-#

✦ Synopsis

The effective Hamiltonian᎐crystal field EHCF method was implemented on the INDO level of approximation. The SINDO1 method was used for the description of the ligand subsystem of a transition-metal complex. The effects of nonorthogonality between the ligand orbitals and d orbitals of a transition-metal atom were taken into account. The effective Hamiltonian of d electrons of a transition-metal atom was constructed with the wave function obtained on the stage of the calculation of the ligand subsystem taking into account Coulomb and exchange interactions between ligand electrons and d electrons of a transition-metal atom. For the whole complex, a non-Hartree᎐Fock wave function with an explicit inclusion of local d electron correlation was used. The method EHCFrSINDO1 was applied to calculations of the d᎐d spectra Ž . and electronic structure of the ligand sphere of various iron II complexes. The results of calculations were compared with available experimental and theoretical data.