Ab initio investigation of titanium hydroxide isomers and their cations, TiOH(0,+) and HTiO(0,+).
We studied the electronic and geometrical structure of the [Ti, O, H](0,+) species, using large basis sets and both single-reference coupled cluster and multireference configuration interaction methodologies. The electronic structure of HTiO(0,+) is interpreted qualitatively in terms of a hydrogen atom bonding to TiO(0,+), while the structure of TiOH(0,+) is interpreted in terms of Ti(+,2+) bonding to OH(-). Potential energy profiles are reported as functions of the Ti-OH and H-TiO bond lengths, and of the H-Ti-O angle. For a total of 33 stationary points on the potential energy surfaces, we report absolute energies, geometries, and harmonic frequencies. For the neutral species, dipole moments are also given.
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
Evangelos
E
Miliordos
James F
JF
Harrison
Katharine L C
KL
Hunt