Irreversible bimolecular reactions of Langevin particles
                    
                        
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منابع مشابه
Irreversible Bimolecular Reactions of Langevin Particles
The reaction A + B −→ B is studied when the reactants diffuse in phase space, i.e. their dynamics is described by the Langevin equation. The steadystate rate constants are calculated for both the target (static A and mobile B’s) and trapping (mobile A and static B’s) problems when the reaction is assumed to occur at the first contact. For Brownian dynamics (i.e., ordinary diffusion), the rate c...
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ion reaction, after the ZPE contributions are included there is no barrier in the effective potential along the reaction coordinate, so important variational effects are expected. Both VMEP and the vibrationally adiabatic potential are plotted along the path in Figure 1. At room temperature the maximum of the free energy (see eq 2.4.36) is located at s* CVT ) -0.364 a0, whereas s* μVT is energy...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2001
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1332807