Accession Number : ADA307718

Title :   An Examination of the Configuration Averaged Hartree-Fock Procedure for Model Ferredoxin and Its Electronic Spectroscopy.

Descriptive Note : Interim rept.,

Corporate Author : FLORIDA UNIV GAINESVILLE DEPT OF CHEMISTRY

Personal Author(s) : Cory, Marshall G. ; Stavrev, Krassimir K. ; Zerner, Michael C.

PDF Url : ADA307718

Report Date : 1995

Pagination or Media Count : 7

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

Descriptors :   *SPECTROSCOPY, *ELECTRONIC STATES, *HARTREE FOCK APPROXIMATION, *FERREDOXIN, ELECTRONICS, METALS, HIGH RATE, MODELS, INTERACTIONS, ATOMS, SPECTRA, CONFIGURATIONS, WAVE FUNCTIONS, SPIN STATES, ANTIFERROMAGNETISM.

Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Electricity and Magnetism
      Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE