On the photofragmentation of Fe(CO)5. II. Molecular orbital studies of Fe(CO)n, 1≥n≥5
- 15 January 1984
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 80 (2) , 735-744
- https://doi.org/10.1063/1.446780
Abstract
Self‐consistent molecular orbital calculations were performed for Fe(CO)5 and its photofragments Fe(CO)n, 1≤nXα local approximation for the exchange interaction. In the case of Fe(CO)5, photoelectron and optical spectra are analyzed, and photochemical behavior is discussed. The Mössbauer isomer shifts and quadrupole splittings are investigated. In the case of Fe(CO)5 and Fe(CO)4, the values derived for these hyperfine interactions are compared to experimental measurements reported in a polyethylene matrix.Keywords
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