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

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 a...

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Bibliographic Details
Published in:The Journal of chemical physics 1992-05, Vol.96 (9), p.6857-6861
Main Authors: RUSSELL THOMAS, J, QUELCH, G. E, SEIDL, E. T, SCHAEFER, H. F
Format: Article
Language:English
Subjects:
664100 - Theory of Electronic Structure of Atoms & Molecules- (1992-)
664200 - Spectra of Atoms & Molecules & their Interactions with Photons- (1992-)
ATOMIC AND MOLECULAR PHYSICS
CHEMICAL REACTIONS
CONFIGURATION INTERACTION
DEUTERATION
Electron correlation calculations for atoms and molecules
ELECTRONIC EQUIPMENT
ELECTRONIC STRUCTURE
Electronic structure of atoms, molecules and their ions: theory
ENERGY-LEVEL TRANSITIONS
EQUILIBRIUM
Exact sciences and technology
EXCITATION
HARMONIC OSCILLATORS
HYDRIDES
HYDROGEN COMPOUNDS
INFRARED SPECTRA
MOLECULAR STRUCTURE
OSCILLATORS
Physics
RAMAN SPECTRA
SPECTRA
TITANIUM COMPOUNDS
TITANIUM HYDRIDES
TRANSITION ELEMENT COMPOUNDS
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.462575