Quantum dynamics of the S+OH→SO+H reaction

Jorfi, M.; Honvault, Pascal

doi:10.1063/1.3503502

Cited by 14 publications

(25 citation statements)

References 36 publications

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“…They exhibit sharp and dense resonance structures in the observed initial state selected reaction probabilities. 30,[33][34][35][36][37] The initial state-selected integral cross sections exhibit a maximum value at the onset and the reaction rate decreases with increasing temperature beyond ∼50 K. 30,[33][34][35][36][37][38][39][40][41] …”

Section: Initial State-selected Rate Constantsmentioning

confidence: 99%

Time-dependent quantum wave packet dynamics of the C + OH reaction on the excited electronic state

Rao

Goswami

Mahapatra

et al. 2013

The Journal of Chemical Physics

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Quantum state-selected dynamics of C((3)P) + OH (X(2)Π) → CO(a(3)Π) + H ((2)S) reaction on its first excited electronic potential energy surface (1(2)A(")) is examined here using a time-dependent wave packet propagation approach. All partial wave contributions for the total angular momentum, J = 0-95, are included to obtain the converged cross sections and initial state-selected rate constants in the temperature range of 10-500 K. The reaction probability, as a function of collision energy, exhibits dense oscillatory structures owing to the formation of resonances during collision. These resonance structures also persist in reaction cross sections. The effect of reagent rotational and vibrational excitation on the dynamical attributes is examined and discussed. Reagent rotational excitation decreases the reactivity whereas, vibrational excitation of the reagent has minor effects on the reactivity. The results presented here are in good accord with those obtained using the time-independent quantum mechanical and quasi-classical trajectory methods.

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Section: Initial State-selected Rate Constantsmentioning

confidence: 99%

Time-dependent quantum wave packet dynamics of the C + OH reaction on the excited electronic state

Rao

Goswami

Mahapatra

et al. 2013

The Journal of Chemical Physics

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“…Energy-resolved total reaction probability calculated by eq 7 depends on both J and Ω. The initial state-selected energyresolved ICSs are calculated by summing up the reaction probabilities over these two quantum numbers for a given collision energy, E. The reaction cross section at a given collision energy can therefore be written as (11) where g Ω equals to 1 and 2, respectively, for Ω = 0 and Ω > 0. Initial state-selected temperature dependent rate constant, k vj (T) is calculated from the reaction cross section as…”

Section: Theoretical and Computational Detailsmentioning

confidence: 99%

Time-Dependent Quantum Wave Packet Dynamics of S + OH Reaction on Its Electronic Ground State

et al. 2014

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Initial state-selected dynamics of the S((3)P) + OH (X(2)Π) → SO (X(3)Σ(-)) + H ((2)S) reaction on its electronic ground potential energy surface (X̃(2)A") is investigated here by a time-dependent wave packet propagation (TDWP) approach. Total reaction probabilities for the three-body rotational angular momentum up to J = 138 are calculated to obtain converged integral reaction cross sections and state-specific rate constants employing the centrifugal sudden (CS) approximation. The convergence of the latter quantities is checked by varying all parameters used in the numerical calculations. The cross section and rate constant results are compared with those available in the literature, calculated with the aid of the quasi-classical trajectory method on the same potential energy surface. Reaction probabilities obtained with the TDWP approach exhibit dense oscillatory structures, implying formation of a metastable quasi-bound complex during the collision process. The effect of rotational and vibrational excitations of reagent OH on the dynamical attributes is also examined. While the rotational excitation of reagent OH decreases the reactivity, its vibrational excitation enhances the same.

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“…[13], and thus, a brief summary will suffice here. This method is robust and accurate and has already proved successful in describing atom-diatom insertion reactions [14][15][16], OH þ atom reactions [17], and ultracold collisions [18,19]. At each hyperradius, the scattering wave function is expanded on a set of hyperspherical adiabatic states of a reference Hamiltonian.…”

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confidence: 99%

Ortho−ParaH2Conversion by Proton Exchange at Low Temperature: An Acc

et al. 2011

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We report extensive, accurate fully quantum, time-independent calculations of cross sections at low collision energies, and rate coefficients at low temperatures for thewhich is of key importance in astrophysics. This conversion process appears to be very efficient and dominant at low temperature, with a rate coefficient of 4:15 Â 10 À10 cm 3 molecule À1 s À1 at 10 K. The quantum mechanical results are also compared with statistical quantum predictions and the reaction is found to be statistical in the low temperature regime (T < 100 K).

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Quantum dynamics of the S+OH→SO+H reaction

Cited by 14 publications

References 36 publications

Time-dependent quantum wave packet dynamics of the C + OH reaction on the excited electronic state

Time-dependent quantum wave packet dynamics of the C + OH reaction on the excited electronic state

Time-Dependent Quantum Wave Packet Dynamics of S + OH Reaction on Its Electronic Ground State

Ortho−ParaH2Conversion by Proton Exchange at Low Temperature: An Acc

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