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. 2007 Apr 30;104(19):7764–7769. doi: 10.1073/pnas.0701732104

Fig. 2.

Fig. 2.

The excited-state trajectory. (A) α·CASSCF/6–31G∗/AMBER (scaled-CASSCF) and CASPT2/CASSCF/6–31G∗/AMBER energy profiles along the S1 isomerization path of Rh. (B) Scaled-CASSCF S1 and S0 energy profiles and CASPT2 points along the S1 trajectory of Rh. (C) C11–C12 stretch along the S1 trajectory of Rh. (D) C10–C11–C12–C13 dihedral angle (□) and HOOP wagging (○) along the S1 trajectory of Rh. The HOOP mode is defined as a deviation of the H–C11–C12–H dihedral from the C10–C11–C12–C13 dihedral value.