Spectroscopy: vibronic and rotational transitions

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SUMMARY

The discussion centers on vibronic and rotational transitions in spectroscopy, specifically highlighting the significance of the Franck-Condon principle and the Born-Oppenheimer approximation. The most probable energy transitions in a molecule correspond to the highest peaks in the absorption spectrum, particularly the transition from v'' = 0 to v' = 2. This transition is crucial for understanding vibronic transitions, which involve multiple rotational sublevels (J0, J1, J2, etc.) within the excited state. The conversation emphasizes the importance of wave function superposition in determining these transitions.

PREREQUISITES
  • Understanding of vibronic transitions in spectroscopy
  • Familiarity with the Franck-Condon principle
  • Knowledge of the Born-Oppenheimer approximation
  • Basic concepts of molecular wave functions
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  • Study the Born-Oppenheimer approximation in detail
  • Explore the calculation of rotational transitions in spectroscopy
  • Learn about the significance of wave function superposition in quantum mechanics
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Chemists, physicists, and students specializing in spectroscopy, quantum chemistry, and molecular dynamics will benefit from this discussion.

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In spectroscopy, the highest peaks in the absorption spectrum are those that are associated with the most probable energy transitions in a molecule. The most probable transitions are those in which the best superposition between the wave function of the vibronic level of the fundamental state and the wave function of the vibronic level of the excited state in which the molecule arrives after absorbing radiation occurs: in the image this corresponds to the transition v'' = 0 --> v' = 2, so this transition is associated with the highest peak. However, this is an argument that applies only to vibronic transitions, but each vibrational level in turn has many rotational sublevels (J0, J1, J2, etc.) at which the molecule can arrive. That said, how do you figure out which rotational transition is the most probable, again within the second vibronic level of the excited state?
 
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