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Theoretical Study of the Dissociation Energy of First-Row Metallocenium Ions
Quan Manh Phung1, Steven Vancoillie1, Kristine Pierloot1
1Department of Chemistry, KU Leuven , Celestijnenlaan 200F, B-3001 Leuven, Flanders, Belgium.
Abstract:
The bond dissociation energy of a series of metallocenium ions, i.e., the energy difference of the reaction MCp2(+) → MCp(+) + Cp· (with M = Ti, V, Cr, Mn, Fe, Co, and Ni), was studied by means of multiconfigurational perturbation theory (CASPT2, RASPT2, NEVPT2) and restricted coupled cluster theory (CCSD(T)). From a comparison between the results obtained from these different methods, and a detailed analysis of their treatment of electron correlation effects, a set of MCp(+)-Cp binding energies are proposed with an accuracy of 5 kcal/mol. The computed results are in good agreement with the experimental data measured by threshold photoelectron photoion coincidence (TPEPICO) spectroscopy but disagree with the more recent threshold collision-induced dissociation (TCID) experiments.
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