1992
DOI: 10.1063/1.462755
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Quasiclassical trajectory calculations of the thermal rate coefficients for the reactions H(D)+O2→OH(D)+O and O+OH(D)→O2+H(D) as a function of temperature

Abstract: Thermal rate coefficients are calculated for the reaction, (1), H+O2→OH+O and its reverse, (−1), O+OH→O2+H, using the quasiclassical trajectory method and the most recently reported double many-body expansion (DMBE IV) potential energy surface for the ground electronic state of the hydroperoxyl radical. The full range of temperatures for which experimental data is available in the literature has been covered, namely, 1000≤T≤3000 K for reaction (1) and 150≤T≤3000 K for reaction (−1). The equilibrium constant ha… Show more

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Cited by 131 publications
(90 citation statements)
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“…[3]. The results obtained here for the DMBE IV potential are in good agreement with those obtained previously by Varandas et al [9] for a somewhat smaller temperature range.…”
Section: Quasiclassical Trajectory Calculation Of the Thermal Rate Cosupporting
confidence: 92%
See 1 more Smart Citation
“…[3]. The results obtained here for the DMBE IV potential are in good agreement with those obtained previously by Varandas et al [9] for a somewhat smaller temperature range.…”
Section: Quasiclassical Trajectory Calculation Of the Thermal Rate Cosupporting
confidence: 92%
“…The drawback of the QCT method in calculating the non-RRKM effect on k Ϫ1 (T) (or k 1 (T)) is that trajectories may end up as OH ϩ O without having enough internal energy in the OH to satisfy the zeropoint energy requirement [3,9,32]. Effective ways to enforce zero-point-energy constraints in classical trajectories have been proposed [58,59], but these methods tend to have undesirable side effects (e.g., the introduction of chaos into nonchaotic trajectories) [58].…”
Section: Comparison Of Trajectory Results With Rrkm/vt Predictionsmentioning
confidence: 99%
“…The collision energy (E tr ) is selected from a Maxwell-Boltzmann distribution by using the cumulative function: [47] GðE tr Þ ¼ 1…”
Section: Methodsmentioning
confidence: 99%
“…The collision energy E tr has been selected from the MaxwellBoltzmann distribution at temperature T using the appropriate cumulative function 18 where the value of E tr for each trajectory is randomly calculated by numerically solving the equation G(E tr ) -) 0; is a random number chosen in the range 0 e e 1. In turn, the vibrational normal modes of CH 4 have been sampled quasiclassically from the corresponding Boltzmann distributions, as described in detail in ref 50.…”
Section: Initial Conditionsmentioning
confidence: 99%