The vertical iron-cyclopentadienyl distance in ferrocene has been determined using ab initio coupled-cluster theory. At the CCSD level, a TZV2P basis set yields a metal-ligand distance of 1.664 à with all 96 electrons correlated and 1.672 à with 66 electrons correlated. With 66 electrons correlated at the CCSD(T) level the equilibrium distance is 1.660 à , in agreement with experiment (1.66 à ). © 1996 American Institute of Physics.
The molecular structure of ferrocene
Koch, Henrik;
1996
Abstract
The vertical iron-cyclopentadienyl distance in ferrocene has been determined using ab initio coupled-cluster theory. At the CCSD level, a TZV2P basis set yields a metal-ligand distance of 1.664 à with all 96 electrons correlated and 1.672 à with 66 electrons correlated. With 66 electrons correlated at the CCSD(T) level the equilibrium distance is 1.660 à , in agreement with experiment (1.66 à ). © 1996 American Institute of Physics.File in questo prodotto:
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