Computer Science
Scientific paper
Jul 1974
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1974gecoa..38..993v&link_type=abstract
Geochimica et Cosmochimica Acta, vol. 38, Issue 7, pp.993-1005
Computer Science
8
Scientific paper
Molecular quantum mechanical calculations have been performed on high-spin ferrous iron tetrahedrally coordinated to sulfur and oxygen, respectively. The molecular orbital energies obtained from the calculations are compared with experimental optical and X-ray emission spectra. Good agreement was found between calculated and experimental spectral transition energies for the optical absorption spectra of Fe 2+ in sphalerite, of Fe 2+ in FeAl 2 O 4 , staurolite and (Zn, Fe)O, and for the FeK X-ray emission spectra of FeCr 2 O 4 . This both clarified interpretation of the spectra and established the validity of the calculations. Distinct differences occur in the molecular orbital structures of the sulfide and oxide clusters. In the sulfide, the crystal field type (mainly Fe 3 d ) molecular orbitals lie within the nonbonding (mainly S 3 p ) orbitais in energy, whereas in the oxide, they lie well above the 02 p nonbonding orbitals. This also results in a wider valence band in the oxide than in the sulfide. The crystal field type (Fe 3 d ) molecular orbitais have more ligand character in the sulfide than the oxide and the chalcophilic properties of iron are partly attributed to this observation.
Johnson Kevin H.
Tossell John A.
Vaughan David J.
No associations
LandOfFree
The bonding of ferrous iron to sulfur and oxygen in tetrahedral coordination: A comparative study using SCF X scattered wave molecular orbital calculations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with The bonding of ferrous iron to sulfur and oxygen in tetrahedral coordination: A comparative study using SCF X scattered wave molecular orbital calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The bonding of ferrous iron to sulfur and oxygen in tetrahedral coordination: A comparative study using SCF X scattered wave molecular orbital calculations will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-1759416