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- W2011102306 abstract "The title reaction is examined with classical and statistical (RRKM, SACM) mechanics on an ab initio three-dimensional global potential energy surface of the lowest adiabatic electronic state of NO2. The energy-resolved rate constants obtained within different theoretical frameworks are compared with each other and with the available experimental data. The question of the transition state definition in this barrierless reaction is analyzed and the applicability of the statistical hypothesis is discussed. Although the rate of internal vibrational energy redistribution is estimated to be larger than 5 ps−1 at the quantum dissociation threshold, which is much larger than the dissociation rate, a substantial fraction of classical trajectories remains regular. This causes statistical transition-state-like theories to overestimate the actual dissociation rate defined from the full classical dynamics calculations." @default.
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- W2011102306 date "1999-07-08" @default.
- W2011102306 modified "2023-10-17" @default.
- W2011102306 title "Unimolecular dissociation of NO2. I. Classical trajectory and statistical calculations on a global potential energy surface" @default.
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- W2011102306 doi "https://doi.org/10.1063/1.479342" @default.
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