Premium
Study of the vibrational spectra of (CH 3 ) 3 GeCl from experimental and DFT calculations
Author(s) -
Roldán María Lorena,
Brandán Silvia Antonia,
Navarro Amparo,
Ben Altabef Aída
Publication year - 2009
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2304
Subject(s) - raman spectroscopy , chemistry , infrared , deconvolution , wavenumber , scaling , spectral line , quantum , fourier transform , force field (fiction) , infrared spectroscopy , field (mathematics) , molecular physics , molecular vibration , analytical chemistry (journal) , physics , quantum mechanics , optics , mathematics , geometry , organic chemistry , chromatography , pure mathematics
Abstract New 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 CH 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.