An Examination of the Configuration Averaged Hartree-Fock Procedure for Model Ferredoxin and Its Electronic Spectroscopy.
Abstract
A configuration averaged Hartree-Fock (CAHF) procedure has been applied to a model ferredoxin Fe2S2(SH)4(2-). The anti-ferromagnetism and spectroscopy have been studied within the restricted open-shell Hartree-Fock (ROHF) approximation and the resulting wavefunction refined by a subsequent configuration interaction (CI). The results obtained suggest that a simple CAHF model, with spin projection, is accurate, typically producing states of the correct nature when compared with those derived from far more computer intensive ROHF-CI calculations. A general procedure is proposed which allows for the calculation of the electronic spectra of either the high spin or the anti-ferromagnetic ground states using a CI for the highest multiplicity states only. The procedure we demonstrate here can be extended to more sophisticated models of ferredoxins; i.e., systems containing more metal atoms and therefore more complex multiplicity problems. p4
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1995
- Accession Number
- ADA307718
Entities
People
- Krassimir K. Stavrev
- Marshall G. Cory
- Michael C. Zerner
Organizations
- University of Florida