Study of the vibrational spectra of (CH3)3GeCl from experimental and DFT calculations

Abstract

AbstractNew infrared (for gas and liquid phase) and Raman (for liquid) spectra were measured for the chlorotrimethylgermane to obtain a complete assignment of its fundamental modes. The measurement of the low‐temperature infrared spectrum together with the application of Fourier self‐deconvolution to the Raman spectra resolves the CH vibrational modes into their components. The Rauhut and Pulay scaled quantum mechanical (SQM) force field methodology and the wavenumber‐linear scaling (WLS) method were used to predict the vibrational spectra as a guide to the assignment of the fundamental bands. A quantum mechanical analysis was carried out to obtain the harmonic force field. Copyright © 2009 John Wiley & Sons, Ltd.