Determination of the rate coefficients of the SO2 + O + M → SO3 + M reaction

2010 ◽  
Vol 42 (3) ◽  
pp. 168-180 ◽  
Author(s):  
S. M. Hwang ◽  
J. A. Cooke ◽  
K. J. De Witt ◽  
M. J. Rabinowitz
Keyword(s):  
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.

Collisional excitation of the formyl radical (HCO) by molecular hydrogen

2020 ◽  
Vol 498 (4) ◽  
pp. 5361-5366
Author(s):  
Paul J Dagdigian
Keyword(s):  
Accurate Determination ◽  
Radiative Transition ◽  
Rate Coefficients ◽  
Cluster Method ◽  
Quantum Scattering ◽  
Close Coupling ◽  
Explicitly Correlated ◽  
Radiative Transition Rate ◽  
Fine And Hyperfine Structure

ABSTRACT This paper addresses the need for accurate rate coefficients for transitions between fine- and hyperfine-structure resolved rotational transitions in the formyl (HCO) radical induced by collisions with the two nuclear spin modifications of H2, the dominant molecule in the interstellar medium (ISM). These rate coefficients, as well as radiative transition rate coefficients, are required for accurate determination of the abundance of HCO in the ISM. Time-independent close-coupling quantum scattering calculations have been used to compute rate coefficients for (de-)excitation of HCO in collisions with para- and ortho-H2. These calculations utilized a potential energy surface for the interaction of HCO with H2 recently computed by the explicitly correlated RCCSD(T)-F12a coupled-cluster method. Rate coefficients for temperatures ranging from 5 to 400 K were calculated for all transitions among the fine and hyperfine levels associated with the first 22 rotational levels of HCO, whose energies are less than or equal to 144 K.

scholarly journals Determination of the recombination rate coefficients for Na-like Si IV forming Mg-like Si III

2006 ◽  
Vol 459 (1) ◽  
pp. 291-296 ◽  
Author(s):  
I. Orban ◽  
P. Glans ◽  
Z. Altun ◽  
E. Lindroth ◽  
A. Källberg ◽  
...  
Keyword(s):  
Recombination Rate ◽  
Rate Coefficients

scholarly journals Whole-tissue determination of the rate coefficients of photoinactivation and repair of photosystem II in cotton leaf discs based on flash-induced P700 redox kinetics

2013 ◽  
Vol 117 (1-3) ◽  
pp. 517-528 ◽  
Author(s):  
Yuan-Yuan Hu ◽  
Da-Yong Fan ◽  
Pasquale Losciale ◽  
Wah Soon Chow ◽  
Wang-Feng Zhang
Keyword(s):  
Photosystem Ii ◽  
Rate Coefficients ◽  
Cotton Leaf ◽  
Leaf Discs ◽  
Redox Kinetics

Determination of Absolute Recurrent Fluorescence Rate Coefficients for C6–

2014 ◽  
Vol 5 (23) ◽  
pp. 4078-4082 ◽  
Author(s):  
Vijayanand Chandrasekaran ◽  
Bhim Kafle ◽  
Aneesh Prabhakaran ◽  
Oded Heber ◽  
Michael Rappaport ◽  
...  
Keyword(s):  
Rate Coefficients

An example program for the determination of chemical rate coefficients from experimental data

SIMULATION ◽  
1967 ◽  
Vol 8 (3) ◽  
pp. 133-137 ◽  
Author(s):  
Richard A. Nesbit ◽  
Robert D. Engel
Keyword(s):  
Experimental Data ◽  
Rate Coefficients ◽  
Rate Equations ◽  
Search Procedure ◽  
Squared Error ◽  
Fast Solution ◽  
Data Points ◽  
Chemical Rate ◽  
Param Eters

A program for matching experimental data to the com puted concentrations of various components of a dynamic chemical process is implemented. The digital subsection of the computer is programmed to execute a steepest descent search procedure. The analog section is programmed to solve the chemical rate equations which simulate the re action dynamics. These equations form a two-point bound ary value problem. The search procedure changes param eters in the rate equations, and it compares the computed concentrations to the experimental ones. The squared error is summed over all data points, and this sum is minimized by the search. Significant speedup of the solution to this type of problem is possible with the hy brid system due to the fast solution of the differential equations on the analog and the automated search pro cedure on the digital.

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