Molecular SCF Calculations for ScH3NH3 and TiH3F

Exact minimum Slater basis sets have yielded LCAO–MO–SCF wavefunctions for the model compounds ScH3NH3 and TiH3F. The dative bond in ScH3NH3 has a small overlap population (0.11 electron) and a small charge transfer of only 0.12 electron from N into, primarily, 4pz and 3dz2 of Sc, but there are comparable redistributions among the orbitals of e symmetry as well. The charge on F in TiH3F is − 0.28e, and the Ti–F bond has overlap populations of 0.20e in bonding orbitals of a symmetry, and 0.18e in those of e symmetry. Changes on each H atom (attached to the metal) are − 0.28e in ScH3NH3 and − 0.30e in TiH3F.