In this paper we apply a technique, recently proposed for organic substituents, to the cyclopentadienyl anion. The technique allows us to reduce the size of the basis set without seriously affecting the quality of the ab initio calculations. This is illustrated by the determination of the Fe-ring distance in ferrocene, which is known to require a high level ab initio treatment including electron correlation.
Contracted and supercontracted basis sets in the theoretical treatment of coordination compounds: the cyclopentadienyl anion and ferrocene
CIMIRAGLIA, Renzo;
1988
Abstract
In this paper we apply a technique, recently proposed for organic substituents, to the cyclopentadienyl anion. The technique allows us to reduce the size of the basis set without seriously affecting the quality of the ab initio calculations. This is illustrated by the determination of the Fe-ring distance in ferrocene, which is known to require a high level ab initio treatment including electron correlation.File in questo prodotto:
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