Ab initio calculation of harmonic force fields and vibrational spectra for 
trichloromethyltitanium and related compounds

Krömer, Rainer; Thiel, Walter

doi:10.1016/0009-2614(92)85107-L

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Ab initio calculation of harmonic force fields and vibrational spectra for trichloromethyltitanium and related compounds

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Krömer, R., & Thiel, W. (1992). Ab initio calculation of harmonic force fields and vibrational spectra for trichloromethyltitanium and related compounds. Chemical Physics Letters, 189(2), 105-111. doi:10.1016/0009-2614(92)85107-L.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-DB4B-5

Abstract

Ab initio calculations are reported for the transition-metal compounds Cl₃MCH₃ and MCl₄ (M = Ti, Zr, Hf). An all-electron MP2 study of Cl₃TiCH₃ provides a theoretical structure as well as vibrational frequencies for the parent compound and several isotopomers which are in excellent agreement with experimental data. A reassignment is suggested for two low-energy vibrational modes of Cl₃TiCH₃. The MP2 harmonic force field of Cl₃TiCH₃ is presented and discussed. The unknown vibrational spectra of Cl₃ZrCH₃ and Cl₃HfCH₃ are predicted at the SCF level with the use of effective core potentials.