Title: Theoretical study of the chemical bonding in Ni(C2H4) and ferrocene
Authors: Pierloot, Kristine ×
Persson, BJ
Roos, BO #
Issue Date: Jan-1995
Publisher: American Chemical Society
Series Title: Journal of Physical Chemistry vol:99 issue:11 pages:3465-3472
Abstract: The equilibrium structure and bond energies of the transition-metal complexes Ni(C2H4) and ferrocene have been studied by using the complete active space (CAS)SCF method and second-order perturbation theory (CASPT2). It is shown that the major features of the electronic structure are properly described by a CASSCF wavefunction based on an active space comprising the bonding and antibonding orbitals directly involved in the metal-ligand bond. Remaining correlation effects are dealt with in the second, CASPT2, step. The computed energies have been corrected for BSSE and relativistic corrections have been added. Resulting bond distances and bond energies are in agreement with experimental data, when available. Ni(C2H4): r(C - C) = 1.443 Angstrom, r(Ni-C) 1.868 Angstrom, D-e = 32.3 (36.4 +/- 5) kcal/mol. Ferrocene: r(Fe-ring) = 1.643 (1.66)Angstrom, D-e = 156 (157 +/- 3) kcal/mol (experimental values within parentheses).
ISSN: 0022-3654
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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