Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417727 | Journal of Molecular Structure: THEOCHEM | 2008 | 6 Pages |
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 â57.68 and â60.80 kcal/mol, and zero-point-corrected binding energies are â9.87 and â10.43 eV. The zero-point-corrected adiabatic electron affinity (AEA) of the ground-state structures is predicted to be 0.80 eV (1A â 2A).
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
XiaoJun Li, XiuChao Shi,