عنوان

Rate constant calculation for thermal reactions :

(Number (ISBN

0470582308

(Number (ISBN

9780470582305

Number

dltt

Title Proper

Rate constant calculation for thermal reactions :

General Material Designation

[Book]

Other Title Information

methods and applications /

First Statement of Responsibility

edited by Herbert DaCosta, Maohong Fan

Place of Publication, Distribution, etc.

Hoboken, N.J. :

Name of Publisher, Distributor, etc.

Wiley,

Date of Publication, Distribution, etc.

c2012

Specific Material Designation and Extent of Item

xvi, 341 p. :

Other Physical Details

ill. ;

Dimensions

24 cm

Text of Note

Includes bibliographical references and index

Text of Note

1. Overview of thermochemistry and its application to reaction kinetics / Elke Goos and Alexander Burcat -- 2. Calculation of kinetic data using computational methods / Fernando P. Cossío -- 3. Quantum instanton evaluation of the kinetic isotope effects and of the temperature dependence of the rate constant / Jiří Vaníček -- 4. Activation energies in computational chemistry : a case study / Michael Busch, Elisabet Ahlberg, and Itai Panas -- 5. No barrier theory : a new approach to calculating rate constants in solution / J. Peter Guthrie -- 6. Quantum chemical and rate constant calculations of thermal isomerizations, decompositions, and ring expansions of organic ring compounds, its significance of cohbusion kinetics / Faina Dubnikova and Assa Lifshitz -- 7. Challenges in the computation of rate constants for lignin model compounds / Ariana Beste and A. C. Buchanan, III -- 8. Quantum chemistry study on the pyrolysis mechanisms of coal-related model compounds / Wang Baojun, Riguang Zhang, and Ling Lixia -- 9. Ab initio kinetic modeling of free-radical polymerization / Michelle L. Coote -- 10. Intermolecular electron transfer reactivity for organic compounds studied using Marcus Cross-Rate Theory / Stephen F. Nelson, and Jack R. Pladziewicz

8

Text of Note

"This book provides an overview of the latest computational approaches to estimate rate constants for thermal reactions. It addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples, and presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-precision approaches (which often has the advantage of speed in providing results). This book covers both approaches. It is augmented by a wide-range of applications of the above methods to fuel combustion, unimolecular and bimolecular reactions, isomerization, polymerization, and to emission control of nitrogen oxides"--Provided by publisher

Chemical kinetics-- Effect of temperature on-- Mathematics

Numerical calculations

Thermochemistry-- Mathematics

Number

Edition

Class number

Book number

DaCosta, Herbert

Fan, Maohong

Date of Transaction

20120210122859.0

Electronic name

[Book]

Y