Dynamics of the reaction O(1D) + HCl → ClO + H from crossed-beam experiments

Balucani, Nadia; Beneventi, L.; Casavecchia, Piergiorgio; Volpi, G. G.

doi:10.1016/0009-2614(91)87112-o

Cited by 84 publications

(91 citation statements)

References 37 publications

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“…Their result shows both forward and backward components with pronounced bias for the backward. This result is very similar to the molecular beam result of reaction (1b) performed by Balucani et al 7 Therefore they suggested that in addition to the insertion mechanism, the direct abstraction should also play an important role in reaction (1a).…”

Section: Introductionsupporting

confidence: 88%

Time-dependent wavepacket study for O(1D)+HCl (v0=0, j0=0) reaction

Lin

Han

Zhang³

2000

Phys. Chem. Chem. Phys.

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Accurate time-dependent wavepacket calculation for the O(1D) ] HCl reaction is carried out employing the BLRS potential energy surface (R. Schinke, J. Chem. Phys., 1984, 80, 5510). Total reaction probabilities from the initial ground ro-vibrational state are calculated for various values of total angular momentum J. From both the energy-and time-dependence of the calculated reaction probabilities, we conclude that the reaction proceeds largely through a direct mechanism, with fractions of them going through long-lived resonances. The calculated cross sections are quite close to results of quasiclassical trajectory calculations and the rate constants are in excellent agreement with experimental measurements.

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Section: Introductionsupporting

confidence: 88%

Time-dependent wavepacket study for O(1D)+HCl (v0=0, j0=0) reaction

Lin

Han

Zhang³

2000

Phys. Chem. Chem. Phys.

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“…HCl have been reported (12)(13)(14)(15). The reactions O( P, 'D) + HCl have also received significant theoretical attention (16a-c).…”

Section: 'mentioning

confidence: 99%

“…The finding that the H-displacement pathway is a minor channel in the reaction of O (~D ) with HBr is somewhat surprising since the analogous reaction with HCl was found to proceed with a similar rate, but the corresponding of channel [lb] was estimated (7,15) to account for about one third of the overall reaction. Once the total rate constant is established, it becomes important to determine the branching ratio among the possible reaction pathways and the detailed dynamics of the overall reaction.…”

Section: 'mentioning

confidence: 99%

“…The seeded su ersonic atomic oxygen beams, containing o('D) and P ground-state 0 ( P), were generated by a high-pressure, radio-frequency (rf) discharge nozzle source similar in design to that described by Sibener et al (30) and which has been optimized for o('D) production (15,20,21). Two o('D) beams with different translational energies were produced in order to vary the relative collision energy of the experiment.…”

Section: A the Crossed Tnolecular Benms Experirnerltmentioning

confidence: 99%

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The dynamics of the reaction of O(¹D) with HBr studied by crossed molecular beams and time-resolved Fourier transform spectroscopy

Balucani¹,

Beneventi²,

Casavecchia³

et al. 1994

Can. J. Chem.

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The reaction o('D) + HBr has been investigated by the crossed molecular beams and infrared chemiluminescence methods in an effort to characterize the dynamics of both possible reactive channels. The angular and velocity distribution of the BrO product from theo('D) + HBr + BrO + H pathway have been obtained in crossed beam experiments at collision energies, E,, of 5.0 and 14.0 kcal/mol. The product center-of-mass angular distribution is found to be almost backward-forward symmetric at both E,, with backward scattering being slightly favored, from which it is deduced that two processes contribute to this channel: a dominant one occurring via formation of a long-lived complex, following o('D) insertion, and another one occurring via direct abstraction of the halogen atom and giving rise to a rebound dynamics. The large fraction (~5 0 % ) of available energy released into translation indicates the existence of a potential barrier for H-displacement in the exit channel. From energy and angular momentum conservation arguments, it is inferred that BrO is formed rotationally very hot in the lowest vibrational levels of both 2r1312 and 211112 electronic states. The initial vibrational distribution of the OH product from the o('D) + HBr + OH + Br channel has been measured using fast time-resolved Fourier transform spectroscopy. The vibrational distribution is strongly inverted, from which it is deduced that the HOBr intermediate dissociates very rapidly, before energy randomization occurs. A lower limit to the branching ratio of the relative cross sections for the BrO + H and OH + Br channels is derived (u(Br0 + H)/u(OH + Br) 2 0.16 ? 0.07) and compared to recent bulk work. The dynamical results for the overall reaction are discussed with reference to the relevant singlet and triplet potential energy surfaces and possible molecular configurations involved. Comparison with the dynamics of the ground state reaction o (~P ) + HBr + OH + Br is carried out also, to examine the effect of electronic excitation on the dynamics of the reactions of atomic oxygen with hydrogen halides.

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“…The reaction of electronically excited oxygen with hydrochloric acid has been a focus of several experimental [1][2][3][4][5][6][7][8][9] and theoretical studies. The reaction plays an important role in the modeling of atmospheric chemistry and presents an interesting system for the study of fundamental dynamics.…”

Section: Introductionmentioning

confidence: 99%

Quantum dynamical study of the O(D1)+HCl reaction employing three electronic state potential energy surfaces

Yang

Han

Nanbu

et al. 2008

The Journal of Chemical Physics

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Kinetic and dynamic studies of the Cl(2 P u) + H2O( X ̃ 1 A 1) → HCl( X ̃ 1Σ+) + OH( X ̃ 2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O J. Chem. Phys. 139, 074302 (2013) Quantum dynamical calculations are reported for the title reaction, for both product arrangement channels and using potential energy surfaces corresponding to the three electronic states, 1 1 AЈ, 2 1 AЈ, and 1 1 AЉ, which correlate with both reactants and products. The calculations have been performed for J = 0 using the time-dependent real wavepacket approach by Gray and Balint-Kurti ͓J. Chem. Phys. 108, 950 ͑1998͔͒. Reaction probabilities for both product arrangement channels on all three potential energy surfaces are presented for total energies between 0.1 and 1.1 eV. Product vibrational state distributions at two total energies, 0.522 and 0.722 eV, are also presented for both channels and all three electronic states. Product rotational quantum state distributions are presented for both product arrangement channels and all three electronic states for the first six product vibrational states.

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Dynamics of the reaction O(1D) + HCl → ClO + H from crossed-beam experiments

Cited by 84 publications

References 37 publications

Time-dependent wavepacket study for O(1D)+HCl (v0=0, j0=0) reaction

Time-dependent wavepacket study for O(1D)+HCl (v0=0, j0=0) reaction

The dynamics of the reaction of O(¹D) with HBr studied by crossed molecular beams and time-resolved Fourier transform spectroscopy

Quantum dynamical study of the O(D1)+HCl reaction employing three electronic state potential energy surfaces

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Dynamics of the reaction O(1D) + HCl → ClO + H from crossed-beam experiments

Cited by 84 publications

References 37 publications

Time-dependent wavepacket study for O(1D)+HCl (v0=0, j0=0) reaction

Time-dependent wavepacket study for O(1D)+HCl (v0=0, j0=0) reaction

The dynamics of the reaction of O(1D) with HBr studied by crossed molecular beams and time-resolved Fourier transform spectroscopy

Quantum dynamical study of the O(D1)+HCl reaction employing three electronic state potential energy surfaces

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The dynamics of the reaction of O(¹D) with HBr studied by crossed molecular beams and time-resolved Fourier transform spectroscopy