Rate Constant Calculation for Thermal Reactions : Methods and Applications.
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 applicati...
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| Format: | eBook |
| Language: | English |
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Hoboken :
John Wiley & Sons,
2011.
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| Online Access: | Full Text via HEAL-Link |
Table of Contents:
- 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.
