Rate coefficients for the reaction of the acetyl radical, CH3CO, with Cl2between 253 and 384 K

2009 ◽  
Vol 41 (8) ◽  
pp. 543-553 ◽  
Author(s):  
T. Gierczak ◽  
B. Rajakumar ◽  
Jonathan E. Flad ◽  
James B. Burkholder
Keyword(s):  
Rate Coefficients ◽  
Acetyl Radical

A New AID for Interpolating and Assessing Collision Strengths and Rate Coefficients

1988 ◽  
Vol 102 ◽  
pp. 107-110
Author(s):  
A. Burgess ◽  
H.E. Mason ◽  
J.A. Tully
Keyword(s):  
Significant Loss ◽  
Impact Excitation ◽  
Rate Coefficients ◽  
Electron Impact Excitation ◽  
Graphical Display ◽  
Practical Procedure ◽  
Positive Ions ◽  
Allowed Transition ◽  
Computational Errors ◽  
Existing Data

AbstractA new way of critically assessing and compacting data for electron impact excitation of positive ions is proposed. This method allows one (i) to detect possible printing and computational errors in the published tables, (ii) to interpolate and extrapolate the existing data as a function of energy or temperature, and (iii) to simplify considerably the storage and transfer of data without significant loss of information. Theoretical or experimental collision strengths Ω(E) are scaled and then plotted as functions of the colliding electron energy, the entire range of which is conveniently mapped onto the interval (0,1). For a given transition the scaled Ω can be accurately represented - usually to within a fraction of a percent - by a 5 point least squares spline. Further details are given in (2). Similar techniques enable thermally averaged collision strengths upsilon (T) to be obtained at arbitrary temperatures in the interval 0 < T < ∞. Application of the method is possible by means of an interactive program with graphical display (2). To illustrate this practical procedure we use the program to treat Ω for the optically allowed transition 2s → 2p in ArXVI.

Electron impact excitation of Al XIII : Collision strengths and rate coefficients

2001 ◽  
Vol 11 (PR2) ◽  
pp. Pr2-309-Pr2-312
Author(s):  
K. M. Aggarwal ◽  
F. P. Keenan ◽  
S. J. Rose
Keyword(s):  
Electron Impact ◽  
Impact Excitation ◽  
Rate Coefficients ◽  
Electron Impact Excitation

THE IONIZATION RATE COEFFICIENTS FOR SOME RADIATIVELY EXCITED RUBIDIUM STATES

1979 ◽  
Vol 40 (C7) ◽  
pp. C7-87-C7-88
Author(s):  
A. N. Klucharev ◽  
A. V. Lazarenko ◽  
V. Vujnovic
Keyword(s):  
Ionization Rate ◽  
Rate Coefficients

Photoinduced Charge Transfer Dynamics in Carotenoid-Porphyrin-C60 Triad via the Linearized Semiclassical Nonequilibrium Fermi's Golden Rule

2020 ◽  
Author(s):  
Zhengqing Tong ◽  
Margaret S. Cheung ◽  
Barry D. Dunietz ◽  
Eitan Geva ◽  
Xiang Sun
Keyword(s):  
Charge Transfer ◽  
Golden Rule ◽  
Time Dependent ◽  
Rate Coefficients ◽  
Initial State ◽  
Photoinduced Charge Transfer ◽  
Transfer Rates ◽  
Fermi's Golden Rule ◽  
Photoinduced Charge ◽  
Fermi’S Golden Rule

The nonequilibrium Fermi’s golden rule (NE-FGR) describes the time-dependent rate coefficient for electronic transitions, when the nuclear degrees of freedom start out in a <i>nonequilibrium</i> state. In this letter, the linearized semiclassical (LSC) approximation of the NE-FGR is used to calculate the photoinduced charge transfer rates in the carotenoid-porphyrin-C<sub>60</sub> molecular triad dissolved in explicit tetrahydrofuran. The initial nonequilibrium state corresponds to impulsive photoexcitation from the equilibrated ground-state to the ππ* state, and the porphyrin-to-C<sub>60</sub> and the carotenoid-to-C<sub>60</sub> charge transfer rates are calculated. Our results show that accounting for the nonequilibrium nature of the initial state significantly enhances the transition rate of the porphyrin-to-C<sub>60</sub> CT process. We also derive the instantaneous Marcus theory (IMT) from LSC NE-FGR, which casts the CT rate coefficients in terms of a Marcus-like expression, with explicitly time-dependent reorganization energy and reaction free energy. IMT is found to reproduce the CT rates in the system under consideration remarkably well.

Reactivity Trends in the Gas Phase Addition of Acetylene to N-protonated Aryl Radical Cations

2020 ◽  
Author(s):  
Oisin Shiels ◽  
P. D. Kelly ◽  
Cameron C. Bright ◽  
Berwyck L. J. Poad ◽  
Stephen Blanksby ◽  
...  
Keyword(s):  
Gas Phase ◽  
Ion Trap ◽  
Radical Cations ◽  
Rate Coefficients ◽  
Similar Process ◽  
Ion Molecule Reactions ◽  
Aromatic Radicals ◽  
Polycyclic Aromatic ◽  
Gas Phase Ion ◽  
Type Radical

<div> <div> <div> <p>A key step in gas-phase polycyclic aromatic hydrocarbon (PAH) formation involves the addition of acetylene (or other alkyne) to σ-type aromatic radicals, with successive additions yielding more complex PAHs. A similar process can happen for N- containing aromatics. In cold diffuse environments, such as the interstellar medium, rates of radical addition may be enhanced when the σ-type radical is charged. This paper investigates the gas-phase ion-molecule reactions of acetylene with nine aromatic distonic σ-type radical cations derived from pyridinium (Pyr), anilinium (Anl) and benzonitrilium (Bzn) ions. Three isomers are studied in each case (radical sites at the ortho, meta and para positions). Using a room temperature ion trap, second-order rate coefficients, product branching ratios and reaction efficiencies are reported. </p> </div> </div> </div>

State-of-the-Art of Modeling Surface Water Impoundments

1982 ◽  
Vol 14 (1-2) ◽  
pp. 241-261 ◽  
Author(s):  
P A Krenkel ◽  
R H French
Keyword(s):  
Water Quality ◽  
Surface Water ◽  
State Of The Art ◽  
Rate Coefficients ◽  
Two Dimensional ◽  
One Dimensional ◽  
Integral Energy ◽  
Range Of Values ◽  
Dimensional Integral ◽  
Water Impoundment

The state-of-the-art of surface water impoundment modeling is examined from the viewpoints of both hydrodynamics and water quality. In the area of hydrodynamics current one dimensional integral energy and two dimensional models are discussed. In the area of water quality, the formulations used for various parameters are presented with a range of values for the associated rate coefficients.

Determination of Complex Reaction Mechanisms

2006 ◽  
Author(s):  
John Ross ◽  
Igor Schreiber ◽  
Marcel O. Vlad
Keyword(s):  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Chemical Species ◽  
Rate Coefficients ◽  
Chemical System ◽  
Evolutionary Development ◽  
Complex Reaction ◽  
Oscillatory Reactions

In a chemical system with many chemical species several questions can be asked: what species react with other species: in what temporal order: and with what results? These questions have been asked for over one hundred years about simple and complex chemical systems, and the answers constitute the macroscopic reaction mechanism. In Determination of Complex Reaction Mechanisms authors John Ross, Igor Schreiber, and Marcel Vlad present several systematic approaches for obtaining information on the causal connectivity of chemical species, on correlations of chemical species, on the reaction pathway, and on the reaction mechanism. Basic pulse theory is demonstrated and tested in an experiment on glycolysis. In a second approach, measurements on time series of concentrations are used to construct correlation functions and a theory is developed which shows that from these functions information may be inferred on the reaction pathway, the reaction mechanism, and the centers of control in that mechanism. A third approach is based on application of genetic algorithm methods to the study of the evolutionary development of a reaction mechanism, to the attainment given goals in a mechanism, and to the determination of a reaction mechanism and rate coefficients by comparison with experiment. Responses of non-linear systems to pulses or other perturbations are analyzed, and mechanisms of oscillatory reactions are presented in detail. The concluding chapters give an introduction to bioinformatics and statistical methods for determining reaction mechanisms.

Rotational de-excitations of C3H+ (1Σ+) by collision with He: new ab initio potential energy surface and scattering calculations

2020 ◽  
Vol 494 (4) ◽  
pp. 5675-5681 ◽  
Author(s):  
Sanchit Chhabra ◽  
T J Dhilip Kumar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Cross Sections ◽  
Energy Surface ◽  
Molecular Ions ◽  
Basis Set ◽  
Rate Coefficients ◽  
Close Coupling ◽  
Collisional Rate Coefficients

ABSTRACT Molecular ions play an important role in the astrochemistry of interstellar and circumstellar media. C3H+ has been identified in the interstellar medium recently. A new potential energy surface of the C3H+–He van der Waals complex is computed using the ab initio explicitly correlated coupled cluster with the single, double and perturbative triple excitation [CCSD(T)-F12] method and the augmented correlation consistent polarized valence triple zeta (aug-cc-pVTZ) basis set. The potential presents a well of 174.6 cm−1 in linear geometry towards the H end. Calculations of pure rotational excitation cross-sections of C3H+ by He are carried out using the exact quantum mechanical close-coupling approach. Cross-sections for transitions among the rotational levels of C3H+ are computed for energies up to 600 cm−1. The cross-sections are used to obtain the collisional rate coefficients for temperatures T ≤ 100 K. Along with laboratory experiments, the results obtained in this work may be very useful for astrophysical applications to understand hydrocarbon chemistry.

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