The electronic and vibronic contributions to the two-photon absorption of a series molecules with multi-branched structures have been studied using ab initio response theory. The results indicate that the electronic coupling between different branches alone cannot explain the experimental finding of a strong enhancement of the two-photon absorption cross section over the single branch structure, whereas it is predicted that vibronic contributions can play an important role in this respect. It is shown that for multi-branched molecules the use of circularly polarized light can increase the two-photon absorption cross section by a factor of 1.5 over linearly polarized light excitation.

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16 pagesTheoretical modeling of actinide complexes requires access to structural parameters, information on electronic, vibration and rotation energy levels and thermodynamics properties. This article presents a critical review of theoretical studies of actinide chemistry in gas-phase and in solution and a comparison with experimental data in order to assess the applicability and accuracy by which various electronic structure theories can predict the required quantities. The quality of the basis set, the importance of electron correlation, the description of solute-solvent interactions is discussed in some detail