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Title: The titane molecule (TiH sub 4 ): 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 {ital ab} {ital initio} molecular electronic structure theory in conjunction with a basis set of size Ti(14{ital s}11{ital p}6{ital d}/10{ital s}8{ital p}3{ital d}), H(5{ital s}1{ital p}/3{ital s}1{ital p}). 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 TiH{sub 4}, TiH{sub 3}D, TiH{sub 2}D{sub 2}, TiHD{sub 3}, and TiD{sub 4} 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.

Authors:
; ; ;  [1]
  1. Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia, 30602 (United States)
Publication Date:
OSTI Identifier:
7113714
DOE Contract Number:  
FG09-87ER13811
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics; (United States)
Additional Journal Information:
Journal Volume: 96:9; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; TITANIUM HYDRIDES; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; CONFIGURATION INTERACTION; DEUTERATION; EQUILIBRIUM; EXCITATION; HARMONIC OSCILLATORS; INFRARED SPECTRA; RAMAN SPECTRA; CHEMICAL REACTIONS; ELECTRONIC EQUIPMENT; ENERGY-LEVEL TRANSITIONS; EQUIPMENT; HYDRIDES; HYDROGEN COMPOUNDS; OSCILLATORS; SPECTRA; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; 664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-); 664200 - Spectra of Atoms & Molecules & their Interactions with Photons- (1992-)

Citation Formats

Thomas, J R, Quelch, G E, Seidl, E T, and Schaefer, III, H F. The titane molecule (TiH sub 4 ): Equilibrium geometry, infrared and Raman spectra of the first spectroscopically characterized transition metal tetrahydride. United States: N. p., 1992. Web. doi:10.1063/1.462575.
Thomas, J R, Quelch, G E, Seidl, E T, & Schaefer, III, H F. The titane molecule (TiH sub 4 ): Equilibrium geometry, infrared and Raman spectra of the first spectroscopically characterized transition metal tetrahydride. United States. doi:10.1063/1.462575.
Thomas, J R, Quelch, G E, Seidl, E T, and Schaefer, III, H F. Fri . "The titane molecule (TiH sub 4 ): Equilibrium geometry, infrared and Raman spectra of the first spectroscopically characterized transition metal tetrahydride". United States. doi:10.1063/1.462575.
@article{osti_7113714,
title = {The titane molecule (TiH sub 4 ): Equilibrium geometry, infrared and Raman spectra of the first spectroscopically characterized transition metal tetrahydride},
author = {Thomas, J R and Quelch, G E and Seidl, E T and Schaefer, III, H F},
abstractNote = {The titanium tetrahydride molecule has been investigated using several levels of {ital ab} {ital initio} molecular electronic structure theory in conjunction with a basis set of size Ti(14{ital s}11{ital p}6{ital d}/10{ital s}8{ital p}3{ital d}), H(5{ital s}1{ital p}/3{ital s}1{ital p}). 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 TiH{sub 4}, TiH{sub 3}D, TiH{sub 2}D{sub 2}, TiHD{sub 3}, and TiD{sub 4} 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.},
doi = {10.1063/1.462575},
journal = {Journal of Chemical Physics; (United States)},
issn = {0021-9606},
number = ,
volume = 96:9,
place = {United States},
year = {1992},
month = {5}
}