The Dynamics of the H+H2O Reaction

Castillo, J. F.

doi:10.1002/1439-7641(20020415)3:4<320::aid-cphc320>3.0.co;2-b

Cited by 32 publications

(18 citation statements)

References 88 publications

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“…For an overview of previous experimental and theoretical results, we refer to reviews. 23,24 In this article we present reaction rate constants of the title reaction down to 100 K using instanton theory [25][26][27][28][29] and down to 50 K using CVT/µOMT. 30,31 Instanton theory [32][33][34][35][36][37][38][39][40][41] is a semiclassical theory based on Feynman's path integrals.…”

Section: Introductionmentioning

confidence: 99%

Reaction rates and kinetic isotope effects of H2 + OH → H2O + H

Meisner

Kästner

2016

The Journal of Chemical Physics

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Section: Introductionmentioning

confidence: 99%

Reaction rates and kinetic isotope effects of H2 + OH → H2O + H

Meisner

Kästner

2016

The Journal of Chemical Physics

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“…Since then, several groups have developed surfaces for this reaction using different approaches, [2][3][4][5][6][7][8] with there being two recent comparative reviews. 9,10 In general, all the surfaces agree closely on the structures of the stationary points, with the barrier height in the narrow range 5.5-6.2 kcal mol À1 , and the largest difference being in the saddle point imaginary frequency ranging from 1102 to 1655 cm À1 .…”

Section: Introductionmentioning

confidence: 54%

“…Although the present work is not an analysis of the different PESs developed for this system, which can be found elsewhere, 9,10 at this point it can be interesting to analyze another important dynamics property in relation with the quality of the surface, namely, the integral cross section. For the OC surface used in this work, Pogrebnya et al 14 performed QCT and reduced-and full-dimensional QM calculations at different collision energies, finding that the QCT results follow the quantum curves well except for low collision energies.…”

Section: Introductionmentioning

confidence: 99%

Classical description in a quantum spirit of the prototype four-atom reaction OH + D2

Espinosa‐García

Bonnet

Corchado

2010

Phys. Chem. Chem. Phys.

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Classical mechanics is the only practical way to simulate internuclear motion in many complex systems that are important for biology, materials science, and technology. It is therefore important to test classical dynamics on simpler systems. The OH + H(2) or OH + D(2) system is the prototype four-body chemical reaction for fundamental studies of this nature, and high-resolution experiments have been reported by Davis and co-workers. Here we use those experiments to test state-resolved quasi-classical trajectory calculations in a quantum spirit, and find good agreement with experiment. Our simulations correctly predict that the newly formed oxygen-deuterium bond in the HOD product is preferentially excited to the vibrational state v = 2, and they yield a state-resolved product translational energy distribution. Of special interest is that the triple (angle-velocity) differential cross section shows the same state-resolved structure associated with the product vibrational states that were analyzed. This level of accuracy has previously been achieved only for triatomic systems, and these new simulations demonstrate that the quasi-classical method with quantum corrections may represent a reasonable alternative to quantum scattering approaches for the description of polyatomic reaction dynamics.

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“…24 In the present work, while the R 22 (1) transition probes OD in the JЈϭ1/2 level, and is therefore sensitive only to the laboratory ͑LAB͒ speed distribution and the LAB translational anisotropy of the reaction products, 82-84 the P 11 (1) transition is also sensitive, in principle, to the angular momentum polarization of the JЈϭ3/2 products. 24 In the present work, while the R 22 (1) transition probes OD in the JЈϭ1/2 level, and is therefore sensitive only to the laboratory ͑LAB͒ speed distribution and the LAB translational anisotropy of the reaction products, 82-84 the P 11 (1) transition is also sensitive, in principle, to the angular momentum polarization of the JЈϭ3/2 products.…”

Section: B Doppler-resolved Analysismentioning

confidence: 68%

Product spin–orbit state resolved dynamics of the H+H2O and H+D2O abstraction reactions

Brouard¹,

Burak²,

Marinakis³

et al. 2004

The Journal of Chemical Physics

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The product state-resolved dynamics of the reactions H+H(2)O/D(2)O-->OH/OD((2)Pi(Omega);v',N',f )+H(2)/HD have been explored at center-of-mass collision energies around 1.2, 1.4, and 2.5 eV. The experiments employ pulsed laser photolysis coupled with polarized Doppler-resolved laser induced fluorescence detection of the OH/OD radical products. The populations in the OH spin-orbit states at a collision energy of 1.2 eV have been determined for the H+H(2)O reaction, and for low rotational levels they are shown to deviate from the statistical limit. For the H+D(2)O reaction at the highest collision energy studied the OD((2)Pi(3/2),v'=0,N'=1,A') angular distributions show scattering over a wide range of angles with a preference towards the forward direction. The kinetic energy release distributions obtained at 2.5 eV also indicate that the HD coproducts are born with significantly more internal excitation than at 1.4 eV. The OD((2)Pi(3/2),v'=0,N'=1,A') angular and kinetic energy release distributions are almost identical to those of their spin-orbit excited OD((2)Pi(1/2),v'=0,N'=1,A') counterpart. The data are compared with previous experimental measurements at similar collision energies, and with the results of previously published quasiclassical trajectory and quantum mechanical calculations employing the most recently developed potential energy surface. Product OH/OD spin-orbit effects in the reaction are discussed with reference to simple models.

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The Dynamics of the H+H2O Reaction

Cited by 32 publications

References 88 publications

Reaction rates and kinetic isotope effects of H2 + OH → H2O + H

Reaction rates and kinetic isotope effects of H2 + OH → H2O + H

Classical description in a quantum spirit of the prototype four-atom reaction OH + D2

Product spin–orbit state resolved dynamics of the H+H2O and H+D2O abstraction reactions

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