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Semi-empirical study of a reduced rubredoxin analogue |
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| Authors: | Laura Eisenstein Donald R. Franceschetti |
| Affiliation: | Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA;Department of Physics and Astronomy, University of North Carolina, Chapel Hill, North Carolina 27514, USA |
| Abstract: | Molecular orbitals were determined for an analogue of reduced rubredoxin in an iterative extended Hückel (self-consistent charge) calculation. Zero field splittings and Mössbauer spectral parameters were then computed. The results are compared with available experimental data. |
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