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

2000 ◽  
Vol 2 (4) ◽  
pp. 631-642 ◽  
Author(s):  
L. B. Harding ◽  
J. Troe ◽  
V. G. Ushakov
Keyword(s):  
High Pressure ◽  
Rate Constants ◽  
Isotope Effects ◽  
Classical Trajectory ◽  
Specific Rate ◽  
Trajectory Calculations

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

2014 ◽  
Vol 610-611 ◽  
pp. 335-340 ◽  
Author(s):  
A. Rivero-Santamaría ◽  
F. Dayou ◽  
J. Rubayo-Soneira ◽  
M. Monnerville
Keyword(s):  
Cross Sections ◽  
Rate Constants ◽  
Classical Trajectory ◽  
Trajectory Calculations

The gas phase reactions of the trichloromethylium ion with alkyl aromatics, studied by high pressure mass spectrometry

1985 ◽  
Vol 63 (10) ◽  
pp. 2608-2613 ◽  
Author(s):  
John Alfred Stone ◽  
Nancy Joan Moote ◽  
Anastasia C. M. Wojtyniak
Keyword(s):  
Mass Spectrometry ◽  
High Pressure ◽  
Proton Transfer ◽  
Gas Phase ◽  
Rate Constants ◽  
Negative Temperature ◽  
Specific Rate ◽  
Gas Phase Reactions ◽  
Temperature Coefficients ◽  
Primary Products

The reactions of trichloromethylium (CCl3+) with benzene and the lower alkyl aromatics (ArH) have been studied by high pressure mass spectrometry at pressures in the range 2–4 Torr and temperatures from 300 to 560 K. The only two primary products are the adduct ArHCCl3+ and ArCCl2+, which is formed by loss of HCl from the adduct. The relative yields of adduct increase with increasing number of methyl substituents on the aromatic ring (benzene → mesitylene). The disappearance of CCl3+ is kinetically second order with specific rate constants increasing from benzene to mesitylene, the latter reacting essentially at every ion–molecule collision. All rate constants are fairly large (>1010 cc molecule−1 s−1) and show negative temperature coefficients. ArCCl2+ is unreactive but ArHCCl3+ reacts further by proton transfer to ArH.

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

1997 ◽  
Vol 62 (2) ◽  
pp. 154-171 ◽  
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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