Correction: Three-Body Collision Based Recombination Rate Constants from Quasi Classical Trajectory Calculations

The temperature rise which accompanies every flash photolytic reaction interferes with, and often makes impractical, measurements of the reaction rate constants. This difficulty may be partly overcome if the whole reaction vessel is uniformly irradiated by both the photolytic and the analyzing flash lamps.A flash photolysis apparatus with these characteristics was used to study bromine atom recombination. A 10 to 15 fold gain in atomic concentration, which corresponds to a 100 to 225 fold increase in three-body recombination rate, compared with the work of previous authors, was achieved with this apparatus. The reaction rate constants were determined from the changes in absorption of Br2 at either 4 035 Å or at 4 980 Å. The recombination rate constant of bromine in an excess of helium at 90 ± 20 °C was found to be equal to (0.8 ± 0.3)109 l2 mole−2 s−1 (measured at 4 980 Å) and (0.5 ± 0.1)109 l2 mole−2 s−1 (measured at 4 035 Å). The results suggest that the technique herein described can yield meaningful data, even though the reaction was accompanied by a 105 °C temperature rise. There was little heat exchanged between the reacting gas and the walls of the reaction vessel. Consequently the reaction vessel behaved as an effective calorimeter throughout the reaction.

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Quasi-classical trajectory calculations of cross sections and rate constants for the Si + OH → SiO + H reaction

Chemical Physics Letters ◽

10.1016/j.cplett.2014.07.011 ◽

2014 ◽

Vol 610-611 ◽

pp. 335-340 ◽

Cited By ~ 8

Author(s):

A. Rivero-Santamaría ◽

F. Dayou ◽

J. Rubayo-Soneira ◽

M. Monnerville

Keyword(s):

Cross Sections ◽

Rate Constants ◽

Classical Trajectory ◽

Trajectory Calculations

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Calculation of three-body recombination rate constants

Combustion Explosion and Shock Waves ◽

10.1007/bf00744772 ◽

1975 ◽

Vol 11 (6) ◽

pp. 737-743 ◽

Cited By ~ 2

Author(s):

Yu. G. Korobeinikov

Keyword(s):

Rate Constants ◽

Recombination Rate ◽

Three Body ◽

Body Recombination

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On the Accuracy of an Analytical Potential Energy Surface for the CH4+ Cl Reaction and the Quasi-Classical Trajectory Calculations for Thermal Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/jp053481n ◽

2005 ◽

Vol 109 (36) ◽

pp. 8071-8073 ◽

Cited By ~ 10

Author(s):

Cipriano Rangel ◽

Joaquín Espinosa-García ◽

José C. Corchado

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Thermal Rate Constants ◽

Analytical Potential

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Small-energy three-body systems: IV. Classical trajectory calculations for the near-threshold behaviour of collision-induced dissociation

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/23/10/008 ◽

1990 ◽

Vol 23 (10) ◽

pp. 1641-1653 ◽

Cited By ~ 4

Author(s):

M S Dimitrijevic ◽

P Grujic ◽

G Peach ◽

N Simonovic

Keyword(s):

Classical Trajectory ◽

Collision Induced Dissociation ◽

Threshold Behaviour ◽

Small Energy ◽

Trajectory Calculations ◽

Three Body ◽

Near Threshold

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Classical trajectory calculations of the high pressure limiting rate constants and of specific rate constants for the reaction H+O2→HO2: dynamic isotope effects between tritium+O2 and muonium+O2

Physical Chemistry Chemical Physics ◽

10.1039/a908929b ◽

2000 ◽

Vol 2 (4) ◽

pp. 631-642 ◽

Cited By ~ 48

Author(s):

L. B. Harding ◽

J. Troe ◽

V. G. Ushakov

Keyword(s):

High Pressure ◽

Rate Constants ◽

Isotope Effects ◽

Classical Trajectory ◽

Specific Rate ◽

Trajectory Calculations

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Convergence Properties of Quasiclassical Trajectory Calculations on Dynamics of Autoionization Event in He(23S)-D2 Penning Ionization

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19970154 ◽

1997 ◽

Vol 62 (2) ◽

pp. 154-171 ◽

Cited By ~ 1

Author(s):

Jan Vojtík ◽

Richard Kotal

Keyword(s):

Branching Ratios ◽

Classical Trajectory ◽

Vibrational States ◽

Penning Ionization ◽

Trajectory Calculations ◽

Quantum Mechanical Treatment ◽

Total Ionization ◽

Vibrational Levels ◽

Degree Of Convergence ◽

Product Branching

An analysis of the degree of convergence of theoretical pictures of the dynamics of the autoionization event He(23S)-D2(v" = 0) -> [He...D2+(v')] + e is presented for a number of batches of Monte Carlo calculations differing in the number of the trajectories run. The treatment of the dynamics consists in 2D classical trajectory calculations based on static characteristics which include a quantum mechanical treatment of the perturbed D2(v" = 0) and D2+(v') vibrational motion. The vibrational populations are dynamical averages over the local widths of the He(23S)-D2(v" = 0) state with respect to autoionization to D2+(...He) in its v'th vibrational level and the Penning electron energies are related to the local differences between the energies of the corresponding perturbed D2(v" = 0)(...He*) and D2+(v')(...He) vibrational states. Special attention is paid to the connection between the requirements on the degree of convergence of the classical trajectory picture of the event and the purpose of the calculations. Information is obtained regarding a scale of the trajectory calculations required for physically sensible applications of the model to an interpretation of different type of experiments on the system: total ionization cross section measurements, Penning ionization electron spectra, subsequent 3D classical trajectory calculations of branching ratios of the products of the postionization collision process, and interpretation of electron ion coincidence measurements of the product branching ratios for individual vibrational levels of the nascent Penning ion.

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