Molecular and Electronic Structures of TiH3X Compounds

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 an appropriate level of electron correlation is included in the geometry optimizations. Disciplines Chemistry Comments Reprinted (adapted) with permission from Journal of Physical Chemistry 99 (1995): 9340, doi:10.1021/ j100023a007. Copyright 1995 American Chemical Society This article is available at Iowa State University Digital Repository: http://lib.dr.iastate.edu/chem_pubs/278 9340 J. Phys. Chern. 1995, 99, 9340-9343 Molecular and Electronic Structures of TiH3X Compounds Takako Kudo and Mark S. Gordon* Department of Chemistry, Iowa State University, Ames, Iowa 500I 1 Received: November 10, 1994; In Final Form: March 24, 1995® 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 an appropriate level of electron correlation is included in the geometry optimizations.