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Cylindrical manifolds in phase space as mediators of chemical reaction dynamics and kinetics. II. Numerical considerations and applications to models with two degrees of freedom
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14.Direct application of the difference formulas of MMP will yield the area of i.e., However, we want the overlap area which is now simple to obtain since we we know the total area of the reactive island i.e., Eq. (3).
15.We do not exclude the possibility that reactive regular motion may not be direct (i.e., oscillate more than once within a conformer before recrossing the dividing surface). The extension of the ideas in Sec. II A 3 can be extended to these more complicated cases in a straightforward manner.
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17.The reader is encouraged to follow the reactive island sequences in Fig. 6 and see that this result must indeed be the case.
18.The microcanonical rate constants and are related to by and where and are the microcanonical equilibrium mole fractions of conformers A and and are the classical density of states of conformer A and the full system, respectively.
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29.It is important to stress that this difficulty does not extend to the overlap areas within the RI, or other quantities needed by the standard RI theory.
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