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- W2522269079 endingPage "093A01" @default.
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- W2522269079 abstract "An analytical procedure to obtain the volume of reactive initial condition in the reactant well is described. The applicability of the well-known Chirikov resonance overlap criterion is tested to determine the boundary between the reactive and unreactive regions of phase space in the reactant well for a classical Hamiltonian system with symmetric double-well potential coupled with a harmonic oscillator. As usual, the system is reduced to the two-dimensional whisker mapping in order to apply the overlap criterion. For the calculation process, the applicability of the overlap criterion is examined in cases where up to period-n (n=1,2,3) resonances are included in the criterion. Theoretical results are compared to numerical simulation through the Davis–Gray unimolecular reaction rate constant. It is found that Chirikov's criterion led to a bad estimation for lower periods up to n=2, but produced a reliable estimation after taking into account higher periods with n=3. However, there are some situations where the agreement including n=3 is still not good. The reasons for this disagreement and the possibilities for improvement of the calculation accuracy are discussed." @default.
- W2522269079 created "2016-09-30" @default.
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- W2522269079 date "2016-09-01" @default.
- W2522269079 modified "2023-10-16" @default.
- W2522269079 title "Analytical investigation of an isomerization system using the resonance overlap criterion" @default.
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- W2522269079 doi "https://doi.org/10.1093/ptep/ptw122" @default.
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