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The effect of non-dynamical electron correlation on the cis-trans conformational isomerism of H2Fe(CO)4

✍ Scribed by A. Dedieu; S. Nakamura; J.C. Sheldon

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 527 KB
Volume: 141
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)85032-7

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✦ Synopsis

SCF and CAS SCF calculations are reported for the cis and tram isomers of H,Fe( CO),. The inclusion of non-dynamical o and x correlation effects is found to be necessary to acount for the experimental energy ordering and the Fe-C bond lengths of the two isomers.

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