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 Å with all 96 electrons correlated and 1.672 Å with 66 electrons correlated. With 66 electrons correlated at the CCSD(T) level the equilibrium distance is 1.660 Å, in agreement with experiment (1.66 Å). © 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 Å with all 96 electrons correlated and 1.672 Å with 66 electrons correlated. With 66 electrons correlated at the CCSD(T) level the equilibrium distance is 1.660 Å, in agreement with experiment (1.66 Å). © 1996 American Institute of Physics.
1996
Physics and Astronomy (all); Physical and Theoretical Chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/69781
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