Simulations of vibronic profiles in two-photon absorption

• We propose and evaluate an approach for simulating vibronic profiles in two-photon absorption (TPA) of polyatomic molecules accounting for both Franck-Condon and Herzberg-Teller couplings. A linear coupling scheme is implemented in which the multi-dimensional vibronic coupling constants are obtained from ground state frequencies and normal coordinates and excited state energy gradients evaluated at the ground state equilibrium geometry. Applications on charge-transfer monomer and dimer molecules based on trans-polyene indicate the importance of vibrational TPA profiles in experimental predictions and comparisons.

Nyckelord

2-photon absorption

charge-transfer

cross-sections

molecules

benzene

spectrum

mechanisms

oligomers

auger

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)