Computation of Harmonic and Anharmonic Vibrational Spectra

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Presentation transcript:

Computation of Harmonic and Anharmonic Vibrational Spectra

Control questions Write the vibrational Hamiltonian of a molecule in the harmonic approximation. How are the vibrational normal mode coordinates defined, what is their meaning? What determines the absorption intensity in the infrared spectrum? Which would give a bigger signal, C-H or C=O stretching? Write typical steps in simulation of infrared spectrum, e.g. of ethanol. What are the advantages for experiment and simulation of the infrared spectroscopy, if compared to Raman scattering?

IR spectral intensities Raman (freq=Raman) Independent work IR spectral intensities Raman (freq=Raman) analysis of Gaussian vibrational output, normal modes