A quasiclassical trajectory study of the H2+H2 reaction

Ceballos, Antonio; Garcı́a, Ernesto; Rodriguez, Arnulfo; Laganá, Antonio

doi:10.1016/s0009-2614(99)00409-1

Cited by 26 publications

(20 citation statements)

References 27 publications

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“…Therefore, most theoretical dynamics studies have been performed using reduced dimensional or fulldimensional classical or quasi-classical trajectories (QCT) (Refs. [30][31][32][33][34][35][36][37][38] and reduced dimensional quantum mechanical (QM) methods. 29,[39][40][41][42][43][44] Lu et al 45 carried out the first accurate full-dimensional QM calculations of the H 2 + H 2 reaction using the time-dependent wave packet method.…”

Section: Introductionmentioning

confidence: 99%

Fully converged integral cross sections of collision induced dissociation, four-center, and single exchange reactions, and accuracy of the centrifugal sudden approximation in H2 + D2 reaction

Song

Lee

2012

The Journal of Chemical Physics

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The initial state selected time-dependent wave packet method was employed to calculate the integral cross sections for the H(2) + D(2) reaction with and without the centrifugal sudden (CS) approximation by including all important K (the projection of the total angular momentum on the body-fixed axis) blocks. With a full-dimensional model, the first fully converged coupled-channel (CC) cross sections for different competitive processes from the ground rotational state were obtained: collision induced dissociation (CID), four-center (4C) reaction and single exchange (SE) reaction. The effect of the total angular momentum J on the reaction dynamics of H(2) + D(2) and the accuracy of the CS approximation have also been studied. It was found that the CID and SE processes occur in a wide range of J values while the 4C process can only take place in a narrow window of J values. For this reason, the CC cross section for the 4C channel is merely comparable to the SE channel. A comparison of the integral cross sections from CC and CS calculations showed that the CS approximation works well for the CID process but not for the 4C and SE processes, and the discrepancy between the CC and CS cross sections grows larger as the translational energy and/or the vibrational energy increase(s).

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Section: Introductionmentioning

confidence: 99%

Fully converged integral cross sections of collision induced dissociation, four-center, and single exchange reactions, and accuracy of the centrifugal sudden approximation in H2 + D2 reaction

Song

Lee

2012

The Journal of Chemical Physics

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“…As a last example, the method is applied to the low energy results of Ceballos et al [19] for the reaction…”

Section: Resultsmentioning

confidence: 99%

“…Fig. 3 Comparison between cross sections obtained by DSM (full lines) and by Ceballos et al [19], Energy in collision is measured from threshold. Table 3 Cross-sectional parameters obtained by DSM for Fig.…”

Section: Discussionmentioning

confidence: 99%

Extracting Cross Sections from Rate Coefficients: Application to Molecular Gas Dissociation

Minelli¹,

Esposito²,

Bruno³

et al. 2011

Journal of Thermophysics and Heat Transfer

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The deconvolution of temperature-dependent rate coefficients to energy-dependent cross sections is accomplished by using a nonlinear optimization technique. The suggested method is successfully applied to atom-molecule and molecule-molecule dissociation processes in hydrogen. Nomenclature E = collision energy, J e = unit vector F = least mean-square measure of distance between two rate coefficients, cm 6 s 2 kT = rate coefficient, cm 3 s 1 K B = Boltzmann constant, JK 1 m r = reduced mass, kg N T = number of temperature points considered in minimization process P = vector of independent variables parametrizing a given functional form for a cross section T = temperature, K = cross section, A 2

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“…In particular, our group studied the dynamics and the kinetics of H 2 + H 2 using both the full dimensionality and the reduced dimensionality trapezoidal model to compare with quantum results. 32,33 The mechanisms of the exchange and of the dissociation processes were investigated also for the isotopic variants H 2 + HD and H 2 + D 2 . 34 Finally, state-to-state rate coefficients for the CID, 4C, and SE processes for several combinations of initial vibrational states at temperatures of 1000, 2000, and 4000 K were also computed.…”

Section: Introductionmentioning

confidence: 99%

Effect of the Total Angular Momentum on the Dynamics of the H₂ + H₂ System

et al. 2009

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Extended full-dimensional quasiclassical trajectory calculations have been performed for the H(a)H(b) (v(ab) = 10, 11, 12, 13, 14, j(ab) = 0) + H(c)H(d) (v(cd) = 0, j(cd) = 0) collisions at values of the translational energy ranging from threshold to 1.5 eV and values of the total angular momentum quantum number J varying from zero to very large ones. Collision-induced dissociation, four-center exchange reaction, and single exchange process probabilities have been calculated. Full-dimensional classical calculations were found to reproduce well the corresponding (J = 0) quantum results, including the thresholds. In contrast, the agreement of full-dimensional classical calculations with the corresponding both quantum and classical reduced dimensionality ones was found to be poor. The effect of varying J on the efficiency of the various processes has also been investigated. Four-center reactions were found to be favored by low values of J, whereas dissociation processes were found to be favored by higher values of J, as expected from the fact that energy exchange takes place at longer range than mass exchange. To evaluate to what extent the J = 0 full-dimensional calculations represent the unconstrained dynamics of the system, J-shift model classical results were compared with the all-J ones. Product vibrational distributions for both partially dissociative and exchange processes were also found to depend significantly on the value of J.

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A quasiclassical trajectory study of the H2+H2 reaction

Cited by 26 publications

References 27 publications

Fully converged integral cross sections of collision induced dissociation, four-center, and single exchange reactions, and accuracy of the centrifugal sudden approximation in H2 + D2 reaction

Fully converged integral cross sections of collision induced dissociation, four-center, and single exchange reactions, and accuracy of the centrifugal sudden approximation in H2 + D2 reaction

Extracting Cross Sections from Rate Coefficients: Application to Molecular Gas Dissociation

Effect of the Total Angular Momentum on the Dynamics of the H₂ + H₂ System

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A quasiclassical trajectory study of the H2+H2 reaction

Cited by 26 publications

References 27 publications

Fully converged integral cross sections of collision induced dissociation, four-center, and single exchange reactions, and accuracy of the centrifugal sudden approximation in H2 + D2 reaction

Fully converged integral cross sections of collision induced dissociation, four-center, and single exchange reactions, and accuracy of the centrifugal sudden approximation in H2 + D2 reaction

Extracting Cross Sections from Rate Coefficients: Application to Molecular Gas Dissociation

Effect of the Total Angular Momentum on the Dynamics of the H2 + H2 System

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Product

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Effect of the Total Angular Momentum on the Dynamics of the H₂ + H₂ System