A theoretical investigation on the clusters by density functional theory methods

Abstract: The first systematic study of the clusters has been carried out by density functional theory (DFT) using the hybrid B3LYP functional in their singlet, triplet, quintet, doublet and quartet potential energy surfaces. Some molecular properties have been calculated for the stable structures, including optimal geometries, bond lengths, bond angles, total energies, reaction energies, zero-point-corrected binding energies, natural population analysis charges, natural electron configurations, vibrational frequencies, and MO pictures of HOMO and LUMO. The results show that the most stable neutral Ti(CH3)4 and its anion are those with spin state S =0 and 1/2, respectively. Moreover, their reaction energies are −57.68 and −60.80kcal/mol, and zero-point-corrected binding energies are −9.87 and −10.43eV. The zero-point-corrected adiabatic electron affinity (AEA) of the ground-state structures is predicted to be 0.80eV (1A← 2A). [Copyright &y& Elsevier]