fundamental band: the vibration from the vibrational ground state to the vibrational first excited state
overtune band: the vibration from the vibrational ground state to the vibrational higher excited state
combination band: the superposition of two fundamental bands
- For medium size PAHs, the addition of
D3 has minor effects on band positions and intensities. There might be divergences for some vibrational peaks.
SPECTRO program not available online: Gaw, J. F.; Willets, A.; Green, W. H.; Handy, N. C. in Advances in Molecular Vibrations and Collision Dynamics; Bowman, J. M.; Ratner, M. A., Eds.; JAI Press, Inc.: Greenwich, CT, 1991; pp 170– 185.