Classical dynamics calculations for the F+H2→HF+H reaction on two recent potential energy surfaces

Aoiz, F. J.; Ares, Laura; Herrero, Vı́ctor J.; ́banos, V. Sa ́ez Ra

doi:10.1016/0009-2614(94)00014-x

Cited by 77 publications

(116 citation statements)

References 41 publications

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“…The methodology and equations are the same or analogous as those used in previous works [75][76][77] and for simplicity will not be repeated here. Suffice it to say that the convolution consists in a multiple integral which is performed using a Monte Carlo sampling of the reagent beam velocities, the spatial H + beam density within the scattering volume defined by the beam divergence as it crosses the scattering chamber containing the D 2 gas, and the geometry of the detector.…”

Section: B Simulation Of Experimental Data With Theoretical Resultsmentioning

confidence: 99%

“…45,46,55 This model is, in all aspects, equivalent to its quantum mechanical version 64 with the only difference that in the SQCT model we run trajectories instead of propagating wave functions. The trajectories are integrated until the capture takes place which is assumed to occur when the potential takes a negative value rÀ0.6 eV with respect to the corresponding asymptote.…”

Section: B Statistical Quasi-classical Trajectory Methodsmentioning

confidence: 99%

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Dynamics of the D+ + H2 and H+ + D2 reactions: a detailed comparison between theory and experiment

Jambrina

Alvariño

Gerlich

et al. 2012

Phys. Chem. Chem. Phys.

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ion-molecule reactions is compared with the results of quantum mechanical (QM), quasiclassical trajectory (QCT), and statistical quasiclassical trajectory (SQCT) calculations. The dynamical observables considered include specific rate coefficients as a function of the translational energy, E T , thermal rate coefficients in the 100-500 K temperature range. In addition, kinetic energy spectra (KES) of the D + ions reactively scattered in H + + D 2 collisions are also presented for translational energies between 0.4 eV and 2.0 eV. For the two reactions, the best global agreement between experiment and theory over the whole energy range corresponds to the QCT calculations using a Gaussian binning (GB) procedure, which gives more weight to trajectories whose product vibrational action is closer to the actual integer QM values. The QM calculations also perform well, although somewhat worse over the more limited range of translational energies where they are available (E T o 0.6 eV and E T o 0.2 eV for the H + + D 2 and D + + H 2 reactions, respectively). The worst agreement is obtained with the SQCT method, which is only adequate for low translational energies. The comparison between theory and experiment also suggests that the most reliable rate coefficient measurements are those obtained with the merged beams technique. It is worth noting that none of the theoretical approaches can account satisfactorily for the experimental specific rate coefficients of H + + D 2 for E T r 0.2 eV although there is a considerable scatter in the existing measurements. On the whole, the best agreement with the experimental laboratory KES is obtained with the simulations carried out using the state resolved differential cross sections (DCSs) calculated with the QCT-GB method, which seems to account for most of the observed features. In contrast, the simulations with the SQCT data predict kinetic energy spectra (KES) considerably cooler than those experimentally determined.

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Section: B Simulation Of Experimental Data With Theoretical Resultsmentioning

confidence: 99%

Section: B Statistical Quasi-classical Trajectory Methodsmentioning

confidence: 99%

Dynamics of the D+ + H2 and H+ + D2 reactions: a detailed comparison between theory and experiment

Jambrina

Alvariño

Gerlich

et al. 2012

Phys. Chem. Chem. Phys.

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“…For example, the magnitude of the forward-scattered mechanism in H þ D 2 is about three times greater in the quantum than in the QCT treatment [47], and shows marked interference with the direct mechanism (see below). In F þ HD, the two time-delayed mechanisms do not appear at all in a QCT calculation (since they are caused by quantum resonances [48]), but the direct mechanisms are well reproduced [49]. We must emphasize that the PWP approach complements, but does not supplant, the standard time-independent quantum and semiclassical methods of analysing the DCS.…”

Section: 2mentioning

confidence: 91%

The plane wave packet approach to quantum scattering theory

Althorpe¹

2004

International Reviews in Physical Chemistry

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The Plane Wave Packet (PWP) approach is a new formulation of quantum scattering theory which interprets the results of (energy-domain) scattering experiments in terms of time-evolving wave packets. The wave packets allow one to visualize the scattering of the collision products in space, and thus link the dynamics on the potential surface with the angular distributions measured in experiments. Here we review the theoretical basis of the PWP approach, its connection with conventional quantum scattering theory, and the applications that have been made of it to date. These include calculations on simple model systems, and on the H þ H 2 , H þ D 2 and F þ HD reactions. We give a thorough explanation of the theoretical basis of the PWP approach, which includes a review of the relevant parts of the literature on time-independent reactive scattering. We explain in detail how the PWP approach can be used to separate out different scattering mechanisms, and how such interpretations complement those of timeindependent scattering theory. We also suggest possible future developments of the approach.

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“…Accordingly, a realistic value of a should fit roughly the bmax against Etr results obtained from quasiclassical dynamics. For the title reaction [7], and probably others [20][21][22], a value a ~ 2 would then seem to be more satisfactory. Note that some vj ~ v' partial reactive probabilities [21,23] suggest a form of if(J) showing a peak at some intermediate value of J.…”

mentioning

confidence: 96%

“…For the title reaction [7], and probably others [20][21][22], a value a ~ 2 would then seem to be more satisfactory. Note that some vj ~ v' partial reactive probabilities [21,23] suggest a form of if(J) showing a peak at some intermediate value of J. Although this would require a different ~(J) form, no attempt has been made to do so in the present work.…”

mentioning

confidence: 96%

Extrapolation method for cross-section from quantum mechanicalJ= 0 reactivity: H + O₂

Varandas

1995

Molecular Physics

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Classical dynamics calculations for the F+H2→HF+H reaction on two recent potential energy surfaces

Cited by 77 publications

References 41 publications

Dynamics of the D+ + H2 and H+ + D2 reactions: a detailed comparison between theory and experiment

Dynamics of the D+ + H2 and H+ + D2 reactions: a detailed comparison between theory and experiment

The plane wave packet approach to quantum scattering theory

Extrapolation method for cross-section from quantum mechanicalJ= 0 reactivity: H + O₂

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Classical dynamics calculations for the F+H2→HF+H reaction on two recent potential energy surfaces

Cited by 77 publications

References 41 publications

Dynamics of the D+ + H2 and H+ + D2 reactions: a detailed comparison between theory and experiment

Dynamics of the D+ + H2 and H+ + D2 reactions: a detailed comparison between theory and experiment

The plane wave packet approach to quantum scattering theory

Extrapolation method for cross-section from quantum mechanicalJ= 0 reactivity: H + O2

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Product

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Extrapolation method for cross-section from quantum mechanicalJ= 0 reactivity: H + O₂