Initialization of the reaction path dynamics

The RP dynamics is initialized at a value of s = sq where the various coupling terms vanish. A rotational adiabatic assumption [26] is made at sq, where the Hamiltonian Hrot = Hrot so) is set equal to the rotational energy of the reactant molecules (considered to be AB and CD) and the orbital energy  

Here R sq) is the center-of-mass distance at ji the reduced mass for the 

The tunneling integral is evaluated at the classical turning point si, where Ps 0. At Si E is set equal to i/efF and the trajectory is continued in the complex momentum space with Ps — ips until E = The dynamical 

The total reaction cross section for an AB+CD reaction is evaluated as [26] 

Thermal rate constants are obtained by Boltzmann averaging the reaction probability over the initial rotational and translational energy distribution of 

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