Abstract
Molecular orbital calculations were performed to obtain electron density and electric field gradient at the iron nucleus of iron carbonyls Fe(CO)n (n=2–5) so as to estimate the Mössbauer parameters, of these species. The calculated values were compared with the experimental values obtained in low temperature nitrogen matrices; structures of these species were optimized to fit the observed values.
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Yamada, Y., Tominaga, T. Molecular orbital calculation of Mössbauer parameters for photofragments of Fe(CO)5 . Journal of Radioanalytical and Nuclear Chemistry Letters 188, 83–97 (1994). https://doi.org/10.1007/BF02164942
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DOI: https://doi.org/10.1007/BF02164942