THEORETICAL-STUDIES OF ORGANOMETALLIC COMPOUNDS .1. ALL ELECTRON AND PSEUDOPOTENTIAL CALCULATIONS OF TI(CH3)NCL4-N (N = O-4)

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.