Molecular and Electronic Structures of TiH3X Compounds

Takako Kudo, Mark S. Gordon
1995 The Journal of Physical Chemistry  
Electronic structure calculations, with a triple zeta plus polarization basis set and second-order perturbation theory, are used to predict the molecular and electronic structures for TiH3X compounds, with X = CH3, NH2, OH, SiH3, PHz, and SH. It is found that for the second-period substituents CH3, NHz, and OH the structures are similar to those of the corresponding silicon compounds. On the other hand, the S, P, and Si substituents show an increasing propensity to form bridging structures when
more » ... ing structures when an appropriate level of electron correlation is included in the geometry optimizations. Disciplines Chemistry Comments Reprinted (adapted) with permission from Electronic structure calculations, with a triple zeta plus polarization basis set and second-order perturbation theory, are used to predict the molecular and electronic structures for TiH 3 X compounds, with X = CH3, NH 2 , OH, SiH 3 , PHz, and SH. It is found that for the second-period substituents CH3, NHz, and OH the structures are similar to those of the corresponding silicon compounds. On the other hand, the S, P, and Si substituents show an increasing propensity to form bridging structures when an appropriate level of electron correlation is included in the geometry optimizations.
doi:10.1021/j100023a007 fatcat:dgjngt543jcjjgoozdualxv7hq