The following problems require the use of molecular modeling software. The ion [TiH6]2-...

The following problems require the use of molecular modeling software.

The ion [TiH₆]^2- has been found to have Oh symmetry. (See I. B. Bersuker, N. B. Balabanov, D. Pekker, J. E. Boggs, J. Chem. Phys. 2002 , 117 , 10478.)

a. Using the H orbitals of the ligands as a basis, construct a reducible representation (the symmetry equivalent of a collection of group orbitals) for this ion.

b. Reduce this representation to its irreducible components.

c. Which orbitals of Ti are suitable for interaction with each of the results from part b ?

d. Show the interactions of d orbitals of Ti with the appropriate group orbital(s), labeled to show the matching irreducible representations, in an energylevel diagram. Identify Delta;_o on this diagram. (Note: Useful orbital potential energies can be found in Appendix B.9 .

e. Now use molecular modeling software to calculate and display the molecular orbitals of [TiH₆]^2- .

Compare the results with your work in part d and with Figure 10.5 , and comment on the similarities and differences.