ON THE MOLECULAR AND ELECTRONIC-STRUCTURES OF THE H3TITIH3 SPECIES

An ab initio molecular orbital study has been carried out for the H3Ti TiH3 molecule. Geometries have been obtained using the second-order pe rturbation theory with a triple-zeta plus polarization basis set. Addi tivity of correlation and basis set effects has been used to estimate relative energies. Only two bridged structures, with eclipsed and stag gered shapes, respectively, have been found to be stable. These two is omers are nearly degenerate in energy and lie 22.2 kcal/mol below two TiH3 units.