Topic: excited states, spectroscopy

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Lecture slides

Practice

• UV-Vis spectroscopy: calculate absorption spectrum, understand transitions, NTO [benzoquinone,acridone]
• Oscillator strength and symmetry (exact and approximate), point group tables
• Investigate how TDDFT excitation spectrum of benzene depends on number of requested states [benzene_nstates]
• Explain observed excitations of benzene: B_2u 4.90 eV, B_1u 6.20 eV, E_1u 6.94 eV (oscillator strength 1.25), E_2g 7.80 eV [Hashimoto96] [Lab2_benzene]
• Explain observed triplets of benzene: B_1u 3.95 eV, E_1u 4.76 eV, B_2u 5.60 eV, E_2g 6.83 eV [Lab2_benzene]

Reading

• Cramer 14.1-14.5
• Jensen 10.1.1, 10.6, 10.9
• Handbook chapter 15