10.1002/jcc.540130802

Theoretical studies of organometallic compounds. I. All electron and pseudopotential calculations of Ti(CH<sub>3</sub>)<sub>n</sub>Cl<sub>4 − n</sub> (n = 0–4)

Abstract

The performance of effective core potentials (ECP) and model potentials (MP) has been studied by calculating the geometries and reaction energies of isodesmic reactions for the molecules Ti(CH3)nCl4 − n (n = 0–4) at the Hartree–Fock level of theory. The results are compared with data from all electron calculations and experimental results as far as available. The all electron calculations were performed with a 3-21G basis set from Hehre and a (53321/521/41) basis set from Huzinaga. For the ECP calculations the potentials developed by Hay and Wadt, and for the MP calculations, the model potentials developed by Sakai and Huzinaga, are employed

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This paper was published in MPG.PuRe.

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