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Comparison Of Calculated Normal Mode Molecular Vibrations With Experimental Gas-Phase Infrared Spectroscopy, Anila Renis Sutar
Comparison Of Calculated Normal Mode Molecular Vibrations With Experimental Gas-Phase Infrared Spectroscopy, Anila Renis Sutar
Dissertations and Theses
Computational vibrational spectroscopy serves as an important tool in the interpretation of experimental infrared (IR) spectra. Analysis of computational results provides a perspective over broader wavelength ranges and at higher precision. Although there are issues regarding accuracy, this can be approximated by using a scaling factor. High-resolution gas-phase FTIR spectroscopy at a resolution of 0.125 cm-1 can partially resolve rovibrational transitions in the P, Q, and R bands and therefore identify fundamental frequencies with approximately 1 cm-1 precision.
This research has compared high-resolution gas-phase FTIR absorption peaks to calculated vibrational frequencies. In the calculation of normal mode frequencies, …