Abstract
A theoretical approach to the effect of influence of solute/solvent interaction on the electronic contributions to the two-photon absorption cross section (δ) is presented. The solvent effect was included via a discrete quantum-mechanical Langevin dipoles/Monte Carlo method. The calculations of δ were performed for the first excited singlet state connected with the intramolecular charge transfer (CT). The results of calculations demonstrate the existence of the significant solvent effect on the two-photon absorption cross section (δ) of the charge-transfer chromophore (p-nitroaniline) exhibiting large solvatochromic shifts. The results of quantum-chemical calculations are analyzed based on the simple two-state model.
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