Geometry of branching paths

We launch many electron wavepackets starting from the 5S+ state (the highest state) both in the two- and three-state models. While the initial position to start from is Rinu = 1-3 Bohrs for all cases, the initial momenta are set to 16.05, 32.11, 48.16, 64.22, 80.28, 96.33,112.39,128.44,144.50, and 160.56 a.u., which are exactly the same as those chosen for the quantum wavepacket calculations. 

1 Geometry of branching paths of higher generations in phase space 

We next study the branching in the three-state model. The successive bifurcation of the paths has been made with the following automatic procedure. We first define a threshold value of nonadiabatic coupling element D, 

A path is forced to branch successively when the coupling element becomes as low as D, 4 D/5, 3D/5, 2D/5 and D/5, and so on, which, respectively, gives rise to the zeroth (gO), first (gl), second (g2), and third (g3) generation 

Chemical Theory Beyond the Born-Oppenheimer Paradigm 

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