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Research Article

Combined Pseudopotential and Density Functional Study of Bis-η⁶-benzene d and f Element Complexes^†

Michael Dolg^‡

Institut fr Physikalische und Theoretische Chemie, Wegelerstrasse 12, D-53115 Bonn, Germany

J. Chem. Inf. Comput. Sci., 2001, 41 (1), pp 18–21

DOI: 10.1021/ci000050n

Publication Date (Web): October 14, 2000

†

Contribution for the ECP2000 symposium at the 219th National Meeting of the American Chemical Society, San Francisco, March 26−30, 2000.

‡

E-mail: dolg@thch.uni-bonn.de. FAX: +49-228-73-9066.

Abstract

The electronic and molecular structures of selected zerovalent d and f metal bis-η⁶-benzene sandwich complexes M(C₆H₆)₂ (M = Sc, Ti, V, Cr, Y, Zr, Nb, Mo, La, Ce, Gd, Lu, Hf, Ta, Nb, Th) were investigated at the scalar-relativistic level using a combination of energy-consistent ab initio pseudopotentials and gradient-corrected density functionals. The results are compared to previous pseudopotential coupled-cluster and all-electron density functional results based on the zero-order regular approximate Hamiltonian of Chang, Pélissier, and Durand as well as to experimental data.

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