Ab initio investigation of titanium hydroxide isomers and their cations, TiOH0,+ and HTiO0,+

作者：Miliordos Evangelos^*; Harrison James F; Hunt Katharine L C

来源：Journal of Chemical Physics, 2011, 135(14): 144111.

DOI：10.1063/1.3644963

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 HTiO0,+ is interpreted qualitatively in terms of a hydrogen atom bonding to TiO0,+, while the structure of TiOH0,+ is interpreted in terms of Ti-+,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.

• 出版日期2011-10-14