Molecular orbital calculation of Mössbauer parameters for photofragments of Fe(CO)5 |
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| Authors: | Y. Yamada T. Tominaga |
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| Affiliation: | (1) Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo Bunkyo-ku, 113 Tokyo, Japan |
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| 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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