Absolute rate constants and reactive cross sections for the reactions of O(1D) with molecular hydrogen and deuterium

Koppe, S; Thomas, L.; Naik, Prakash D.; Volpp, Hans-Robert; Wolfrum, J.; Arusi-Parpar, Talya; Bar, Ilana; Rosenwaks, Salman

doi:10.1016/0009-2614(93)85681-d

Cited by 49 publications

(30 citation statements)

References 37 publications

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“…Specifically, this reaction is also a prototype for insertion reaction in which the barrierless pathway leads to the formation of a H 2 O complex in the deep molecular well dominating the potential energy surface (PES) as demonstrated with different theoretical methods as well as experimental techniques. On the experimental side, Koppe and co-workers 20 determined the absolute rate constant k = (2.7 ± 0.6) × 10 -10 cm …”

Section: Introductionmentioning

confidence: 99%

Effects of Reagent Rotation on Stereodynamics Information of the Reaction O(1

Kuang¹,

Chen²,

Zhang³

et al. 2010

Bulletin of the Korean Chemical Society

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Quasiclassical trajectory (QCT) method has been used to investigate stereodynamics information of the reaction O( 1 D)+H2 → OH+H on the DK (Dobbyn and Knowles) potential energy surface (PES) at a collision energy of 23.06 kcal/ mol, with the initial quantum state of reactant H2 being set for v = 0 (vibration quantum number) and j = 0-5 (rotation quantum number). The PDDCSs (polarization dependent differential cross sections) and the distributions of P(θr), P(ør), P(θr, ør) have been presented in this work. The results demonstrate that the products are both forward and backward scattered. As j increases, the backward scattering becomes weaker while the forward scattering becomes slightly stronger. The distribution of P(θr) indicates that the product rotational angular momentum j′ tends to align along the direction perpendicular to the reagent relative velocity vector k, but this kind of product alignment is found to be rather insensitive to j. Furthermore, the distribution of P(ør) indicates that the rotational angular momentum vector of the OH product is preferentially oriented along the positive direction of y-axis, and such product orientation becomes stronger with increasing j.

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Section: Introductionmentioning

confidence: 99%

Effects of Reagent Rotation on Stereodynamics Information of the Reaction O(1

Kuang¹,

Chen²,

Zhang³

et al. 2010

Bulletin of the Korean Chemical Society

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“…Aoiz et al [3,4] published experimental results at an average collision energy of 0.12 eV (11.7 kJ mol À1 ). To make a comparison with those results we carried out quasiclassical trajectory calculations simulating the experimental conditions, as described in the work of Koppe et al [62]. The latter authors presented the experimental rotational distributions of the OH products for 0 = 3 and 0 = 4 and compared them with QCT and QM studies using the 1 1 A 0 and 1 1 A 0 0 surfaces.…”

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confidence: 99%

Dynamical studies and product analysis of O(¹D) + H₂/D₂reactions

Rio

Brandão

2007

Molecular Physics

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The aim of this study was to analyse the dynamics of O( 1 D) þ H 2 /D 2 reactions using quasiclassical trajectory calculations on a double-valued potential energy surface for H 2 O. Produced on the photodissociation of stratospheric ozone, the excited oxygen atom is a highly reactive species whose chemistry plays a key role in the ozone depletion cycle. In order to make comparisons with experiment, we studied these reactions at fixed translational collision energies. In particular, we consider the reactive cross sections, the thermal rate constants, the opacity function, and the differential cross sections. In addition, we also study the energy distribution of the products and compare the results with experiment and calculations based on phase space statistical theory. Results for the rotational population of the OH products are also compared with experimental results. The agreement between our results and experiment reinforces the accuracy of the H 2 O potential energy surface used.

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“…4 are previous theoretical [1] and experimental results. These include the measurements by Talukdar et al [22] and the recommended data by Atkinson et al [19]; their value is 1X1 Â 10 À10 cm 3 molecule À1 s À1 , with a reliability of Dlogk AE0X1 at 298 K. Although not strictly comparable with our thermalized results (see [2]), we also mention the absolute nonthermal rate constant 2X7AE0X6Â10 À10 cm 3 molecule À1 s À1 reported by Koppe et al [20]. Moreover, we identify in Fig.…”

Section: Resultsmentioning

confidence: 51%

“…Also indicated in Fig. 3 is the experimental global cross-section of Koppe et al [20] which has been obtained by using`superthermal' O( 1 D) atoms generated by photolysis of N 2 O at 193 nm; for a critical assessment, see [2]. Fig.…”

Section: Resultsmentioning

confidence: 99%

Is there a barrier for the C2v insertion reaction in O(1D)+H2? A test dynamics study based on two-valued energy-switching potential energy surfaces

Varandas¹,

Voronin²,

Caridade³

et al. 2000

Chemical Physics Letters

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We have calculated cross-sections and rate constants for the title reaction by using the quasiclassical trajectory method and a recently reported two-valued energy-switching potential energy surface for the water molecule. By varying the amplitude and rate of decay of a local Gaussian term which controls the appearance of a barrier along the C 2v minimum energy pro®le, an attempt has been made to answer the title issue. A comparison of the calculated rate constants with the available experimental data suggests that the barrier, if existing, lies below the energy of the reactants, and separates the small van der Waals well from the deep chemical one at short distances. Ó

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Absolute rate constants and reactive cross sections for the reactions of O(1D) with molecular hydrogen and deuterium

Cited by 49 publications

References 37 publications

Effects of Reagent Rotation on Stereodynamics Information of the Reaction O(1

Effects of Reagent Rotation on Stereodynamics Information of the Reaction O(1

Dynamical studies and product analysis of O(¹D) + H₂/D₂reactions

Is there a barrier for the C2v insertion reaction in O(1D)+H2? A test dynamics study based on two-valued energy-switching potential energy surfaces

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Absolute rate constants and reactive cross sections for the reactions of O(1D) with molecular hydrogen and deuterium

Cited by 49 publications

References 37 publications

Effects of Reagent Rotation on Stereodynamics Information of the Reaction O(1

Effects of Reagent Rotation on Stereodynamics Information of the Reaction O(1

Dynamical studies and product analysis of O(1D) + H2/D2reactions

Is there a barrier for the C2v insertion reaction in O(1D)+H2? A test dynamics study based on two-valued energy-switching potential energy surfaces

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Dynamical studies and product analysis of O(¹D) + H₂/D₂reactions