Journal of Physical Chemistry, Vol.100, No.30, 12277-12279, 1996
On the Molecular and Electronic-Structures of the H3Titih3 Species
An ab initio molecular orbital study has been carried out for the H3TiTiH3 molecule. Geometries have been obtained using the second-order perturbation theory with a triple-zeta plus polarization basis set. Additivity of correlation and basis set effects has been used to estimate relative energies. Only two bridged structures, with eclipsed and staggered shapes, respectively, have been found to be stable. These two isomers are nearly degenerate in energy and lie 22.2 kcal/mol below two TiH3 units.