Article ID Journal Published Year Pages File Type
5417727 Journal of Molecular Structure: THEOCHEM 2008 6 Pages PDF
Abstract
The first systematic study of the Ti(CH3)40,-1 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 −60.80 kcal/mol, and zero-point-corrected binding energies are −9.87 and −10.43 eV. The zero-point-corrected adiabatic electron affinity (AEA) of the ground-state structures is predicted to be 0.80 eV (1A ← 2A).
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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