Multi-state vibronic Hamiltonian

Multi-State Vibronic Hamiltonians for the Fluorobenzene Cations... 

Finally, in Chap. 5 which closes Part I, an application of the tools introduced in Chaps. 2 and 4 to a quantum dynamical investigation of the photophysics of pyrazine is presented. This work focuses on the role of the low-lying dark wtt states in the non-adiabatic dynamics of the molecule after photoexcitation. Multi-reference electronic structure calculations are used to design a vibronic couping model Hamiltonian, including the four lowest electronic states and the sixteen most important vibrational modes. This model is then used to simulate the absorption spectrum and the ultrafast decay dynamics of the molecule using the MCTDH method. 

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