A relativistic density functional study of early transition metal group III B V B dimers
- 化学化工－已发表论文 
Relativistic density functional (DF) calculations have been carried out for the ground state properties of the early transition metal dimers M(2)(M=Sc, Y, La; Ti, Zr, Hf; V, Nb, Ta). The simple X alpha potential and the correlation corrected potential of Vosko-Wilk-Nusair & Stoll (VWN-S) were used in the calculations. The obtained spectroscopic constants agree reasonably with available experimental data and the agreement of the DF calculations with experiment results is better than that of CASSCF-CI calculations. The inclusion of correlation has a large effect on dissociation energies of the group IV B and V B dimers, but does not always improve the results. Relativistic effects on the dissociation energies are noticeable even for the first row dimers.