The titane molecule (TiH4): Equilibrium geometry, infrared and Raman spectra of the first spectroscopically characterized transition metal tetrahydride

Abstract

The titanium tetrahydride molecule has been investigated using several levels of ab initio molecular electronic structure theory in conjunction with a basis set of size Ti(14s11p6d/10s8p3d), H(5s1p/3s1p). The self-consistent field, single and double excitation configuration interaction, and single and double excitation coupled cluster methods were used to predict the molecular structure, harmonic vibrational frequencies, infrared and Raman intensities. Results for all five isotopic species TiH4, TiH3D, TiH2D2, TiHD3, and TiD4 are presented. A careful comparison with the recent matrix isolation infrared results of Xiao, Hauge, and Margrave is made where experimental data exist. All four of the tentatively assigned experimental vibrational features are given strong support from theory.