Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization -- Data Supplement - Supplemental Data -- Proceedings of the National Academy of Sciences

Supplementary material for González-Luque (2000) Proc. Natl. Acad. Sci. USA 97 (17), 9379-9384.

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Fig. 8. (a) CASPT2 energy profiles along the S₁ reaction coordinate of the PSBT model 2. The structures (geometrical parameters in Å and degrees) document the progression of the molecular structure along the coordinate. Squares show the S₁ energy profile, and filled circles and diamonds show the S₂ and S₀ CASPT2 energy cross-sections along the same coordinate. Twist 90° CI is the real crossing (CI) structure. (b) CASSCF 6-31G* Mulliken charges along the photoisomerization path of 2. The bar diagrams describe the change in the S₀, S₁, and S₂ charges of the -C-C=N (Right) and the C=C-C=C-C- (Left) fragments for the points indicated in a and Table 5.