Rate Constant Calculation for Thermal Reactions : Methods and Applications.

• Κύριος συγγραφέας: DaCosta, Herbert
• Άλλοι συγγραφείς: Fan, Maohong
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Hoboken : John Wiley & Sons, 2011.
• Θέματα: Chemical kinetics > Effect of temperature on > Mathematics.; Numerical calculations.; SCIENCE > Life Sciences > Biochemistry.; Thermochemistry > Mathematics.; Chemistry.; Science.; SCIENCE > Chemistry > Physical & Theoretical.; Thermochemie.; Kinetik.; Reaktionsgeschwindigkeit.; Mathematische Methode.; Electronic books.

 Providing an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples. It presents in-depth applications of those theories to a wide range of basic and applied research areas. 

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