Electronic states APES, cross section

Fig. 4 Cross section of the APES along the Qg coordinate for the terms arising from the electronic configuration of Sis [16]. Its main features are (as predicted by the theory) a very weak JTE in the excited E state, a strong PJ l E between the A component of this state and the higher A state producing the global minimum with a distorted configuration, and a second conical intersection along Qe (with two more equivalent intersections in the full e space). The spin-triplet state is shown by dashed line...

Fig. 9 Cross-section of the APES of Cgo along the ective mode that takes the system from the undistorted high-spin minimum to the distorted low-spin minimum due to the multimode (H + Hu) hg PJT coupling [26]. The zero-point energies (ZPE) tilong this mode (which are different from the global ZPE) show that the lowest vibronic state associated with the electronic spin-doublet state is lower than that for the spin-quadruplet...

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