scholarly journals Rate coefficients and product branching ratios for the oxidation of phenyl and naphthyl radicals: A theoretical RRKM-ME study

2015 ◽  
Vol 35 (2) ◽  
pp. 1861-1869 ◽  
Author(s):  
V.V. Kislov ◽  
R.I. Singh ◽  
D.E. Edwards ◽  
A.M. Mebel ◽  
M. Frenklach
Keyword(s):  
Branching Ratios ◽  
Rate Coefficients ◽  
Product Branching

Barrierless Reactions of Three Benzonitrile Radical Cations with Ethylene

2020 ◽  
Vol 73 (8) ◽  
pp. 705
Author(s):  
Oisin J. Shiels ◽  
P. D. Kelly ◽  
Stephen J. Blanksby ◽  
Gabriel da Silva ◽  
Adam J. Trevitt
Keyword(s):  
Ion Trap ◽  
Radical Cations ◽  
Branching Ratios ◽  
Ring Closure ◽  
Van Der Waals Complexes ◽  
Rate Coefficients ◽  
Ion Trap Mass Spectrometry ◽  
Closure Mechanism ◽  
Product Ions ◽  
Product Branching

Reactions of three protonated benzonitrile radical cations with ethylene are investigated. Product branching ratios and reaction kinetics, measured using ion-trap mass spectrometry, are reported and mechanisms are developed with support from quantum chemical calculations. Reactions proceed via pre-reactive van der Waals complexes with no energy barrier (above the reactant energy) and form radical addition and addition–elimination product ions. Rate coefficients are 4-dehydrobenzonitrilium: 1.72±0.01×10−11 cm3 molecule−1 s−1, 3-dehydrobenzonitrilium: 1.85±0.01×10−11 cm3 molecule−1 s−1, and 2-dehydrobenzonitrilium: 5.96±0.06×10−11 cm3 molecule−1 s−1 (with±50% absolute uncertainty). A ring-closure mechanism involving the protonated nitrile substituent is proposed for the 2-dehydrobenzonitrilium case and suggests favourable formation of the protonated indenimine cation.

scholarly journals Prediction of absolute rate coefficients and product branching ratios for the C(3P)+allene reaction system

2002 ◽  
Vol 117 (15) ◽  
pp. 7055-7067 ◽  
Author(s):  
Harold W. Schranz ◽  
Sean C. Smith ◽  
Alexander M. Mebel ◽  
Sheng H. Lin
Keyword(s):  
Reaction System ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Absolute Rate ◽  
Product Branching

Rate coefficients and product branching ratios for (E)-2-butenal + H reactions

2020 ◽  
Vol 22 (25) ◽  
pp. 14246-14254
Author(s):  
Maiara Oliveira Passos ◽  
Igor Araujo Lins ◽  
Tiago Vinicius Alves
Keyword(s):  
Rate Constants ◽  
Hydrogen Abstraction ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Variational Theory ◽  
Hydrogen Atoms ◽  
Small Curvature ◽  
Thermal Rate Constants ◽  
First Time ◽  
Product Branching

Thermal rate constants for the hydrogen abstraction reactions of (E)-2-butenal by hydrogen atoms were calculated, for the first time, using the multipath canonical variational theory with small-curvature tunneling (MP-CVT/SCT).

scholarly journals The study of intermolecular energy transfers in electronic energy quenching for molecular collisions N<sub>2</sub>-N<sub>2</sub>, N<sub>2</sub>-O<sub>2</sub>, O<sub>2</sub>-O<sub>2</sub>

2008 ◽  
Vol 26 (5) ◽  
pp. 1149-1157 ◽  
Author(s):  
A. S. Kirillov
Keyword(s):  
Vibrational Excitation ◽  
Branching Ratios ◽  
Electronic Energy ◽  
Rate Coefficients ◽  
Molecular Collisions ◽  
Calculated Rate ◽  
Energy Transfers ◽  
Intermolecular Energy ◽  
Product Branching ◽  
Good Agreement

Abstract. Contributions of intermolecular electron energy transfers in the electronic quenching are calculated for molecular collisions N2(A3Σu+, W3Δu)+N2(X1Σg+, v=0), N2(A3Σu+)+N2(X1Σg+, v≥0), N2(A3Σu+)+O2(X3Σg−, v=0–2), O2(a1Δg, b1Σg+)+O2(X3Σg−, v=0–2). The calculation has allowed one to estimate the product branching ratios. It is shown that there is a dependence of the calculated rate coefficients on the vibrational excitation of N2(X1Σg+) and O2(X3Σg−) molecules. In many cases, the calculated rate coefficients have a good agreement with available experimental data.

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.

Ab initio rate coefficients for reactions of 2,5-dimethylhexyl isomers with O2: temperature- and pressure-dependent branching ratios

2021 ◽  
Vol 23 (10) ◽  
pp. 6225-6240
Author(s):  
Mohamad Akbar Ali
Keyword(s):  
Ab Initio ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Temperature And Pressure

Pressures-dependence rate coefficients for the formation 2,2,5,5-tetramethyl-tetrahydrofuran.

Measurement of product branching ratios of the cyanato + nitric oxide reaction

1992 ◽  
Vol 96 (2) ◽  
pp. 771-775 ◽  
Author(s):  
William F. Cooper ◽  
John F. Hershberger
Keyword(s):  
Nitric Oxide ◽  
Branching Ratios ◽  
Product Branching

Product Branching Ratios of the CD + NO Reaction

1994 ◽  
Vol 98 (34) ◽  
pp. 8406-8410 ◽  
Author(s):  
Randall K. Lambrecht ◽  
John F. Hershberger
Keyword(s):  
Branching Ratios ◽  
Product Branching
Sign in / Sign up

Export Citation Format

Share Document