SVRT model

Figure 11. Comparison between the present 7D total reaction probability for the ground initial state with those of the SVRT model and the Wang-Bowman 6D atom-triatom model on the JG PES.

Time-Dependent Treatment of SVRT Model for Polyatom-Polyatom Reaction... 

Figure 14.1 The SVRT model for polyatom-polyatom reactive collision between the target (reacting) molecule T and the reactant molecule R. The target molecule T is composed of two rigid parts B and C whose centers of mass are connected by the reactive coordinate r which describes the generalized vibrational motion responsible for breaking the B-C bond. The reactant molecule R is treated as a rigid asymmetric rotor.

If both T and R are linear molecules, the collision Hamiltonian of eqn (14.17) becomes identical to the diatom-diatom Hamiltonian in ref. 11 with the replacement of mr by the moment of inertia 7. Thus the current SVRT model for polyatom-polyatom reaction can be viewed as a generalization of the exact treatment for diatom-diatom reaction. 

The numerical calculation for the SVRT model Hamiltonian of eqn (14.17) for a polyatom-polyatom reaction can be implemented using the time-dependent (TD) wavepacket approach for reaction. In the TD approach, one solves the TD Schrodinger equation ... 

The dynamical computation for the ASVRT model given in eqn (14.59) is essentially identical to that for the basic SVRT model of eqn (14.17). Thus the TD wavepacket treatment described in the previous section for the SVRT model can be applied directly to the ASVRT model with minor modifications. The ASVRT reaction model allows the internal vibrational motions of molecules to adjust adiabatically to the change of the special coordinate. s and thus can describe the change of internal structure of both the target and reactant molecules. The simplest choice of. s would be the reactive coordinate r. However, it is better to choose something like. s = rjR which is closer to the reaction coordinate. 

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