PNNL

Abstract

Using the Effective Group Potentials (EGP) method, optimal geometries, harmonic vibrational frequencies, and relative energies of different sets of metal complexes are calculated. All of the systems under consideration contain the cyclopentadienyl (Cp) ligand. They are as follows: (i) Group V metal Atom complexes showing one Cp ligand, (ii) a tetrameric Al-Cp compound with four Cp ligands, (iii) homometallic lutetium hydrides containing six cyclopentadienyl rings. Various electron correlation treatments have been carried out. All of the results compare very satisfactorily with available experimental data and with allelectron ab initio calculations performed for this work or published in the literature. Furthermore, the performance of the EGP method was tested on a rather large complex for which experimental evidence exists, but no all-electron calculation has been reported so far.