Abstract
The S1 and S2 excited states of gas-phase protonated Schiff base retinal chromophores in the one- and two-photon absorptions (TPAs) are investigated with time-dependent density functional theory. In one-photon absorption, the two-dimensional (2D) site and three-dimensional (3D) cube representations reveal that S1 and S2 excited states of gas-phase protonated Schiff base retinal chromophores are all charge transfer excited states. To better study the weak S2 excited states of gas-phase protonated Schiff base retinal chromophores, we investigated theoretically excited state properties of them in TPA. For 11-cis dimethyl retinal, it is found that the cross section of S2 excited state is 51.04 GM in PTA, which is only slightly smaller than that of S1 (77.04 GM) in TPA. Therefore, the S2 excited state of 11-cis dimethyl retinal can be clearly observed in TPA experiment. The 2D site and 3D cube representations reveal that electronic transition from S1 to S2 excited state of gas-phase protonated Schiff base retinal chromophores in TPA are also of charge transfer character.
Published Version
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