Computing Franck-Condon Factors

Description: Students will calculate vibrational progressions (Franck-Condon factors) in spectra of polyatomic molecules. This assignment builds on the students’ previous experience computing optimized molecular structures, vibrational frequencies, and excited or ionized states.

Suggested level: Graduate or advanced undergraduate

Learning objectives: Understand how the vibrational states of a molecule influence the energetics and the probabilities of radiative transitions; understand vibrational profiles of electronic spectra.

Influence of vibrational modes and thermal population in the electronic excitation spectrum of a molecule.