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The effect of electron correlation on the metal—ligand bond in ferrocene

✍ Scribed by Hans P. Lüthi; Per E.M. Siegbahn; Jan Almlöf; Knut Fægri Jr.; Anders Heiberg

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
668 KB
Volume
111
Category
Article
ISSN
0009-2614

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✦ Synopsis

Large-scale hlC SW and esternally contracted CI calculations have been performed to determine the metal-l&and distance in fcrroccne. With a basis set of 174 contracted functions, A CJ espansion of more than a million configurations, and a correction for relativistic effects, the computed distance is still 0.07 A lonser than experiment.

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