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Rate constant calculation for thermal reactions : methods and applications / ed. by Herbert DaCosta ...
Contributor(s): Resource type: Ressourcentyp: Buch (Online)Book (Online)Language: English Publisher: Hoboken, N.J : Wiley, c2012Edition: Online-AusgDescription: Online-Ressource (1 online resource (xvi, 341 p.)) : Ill., graph. DarstISBN:- 1283401258
- 9781283401258
- 9780470582305
- 9781118166093
- Reaktionsgeschwindigkeit
- Reaktionskinetik
- Thermochemische Behandlung
- Computational chemistry
- Thermochemistry
- Chemical kinetics
- Numerical calculations
- Electronic books
- Chemical kinetics ; Effect of temperature on ; Mathematics
- Thermochemistry ; Mathematics
- Thermochemistry Mathematics
- Chemical kinetics Effect of temperature on Mathematics
- Numerical calculations
- 541.36
- 541.394
- 541/.36 23
- SCI007000
- QD504
Contents:
Summary: 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. 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-preciPPN: PPN: 809503824Package identifier: Produktsigel: ZDB-26-MYL | ZDB-38-EBR | ZDB-30-PQE | ZDB-30-PAD
Rate Constant Calculation for Thermal Reactions: Methods and Applications; CONTENTS; PREFACE; CONTRIBUTORS; PART I: METHODS; 1. Overview of Thermochemistry and Its Application to Reaction Kinetics; 1.1. History of Thermochemistry; 1.2. Thermochemical Properties; 1.3. Consequences of Thermodynamic Laws to Chemical Kinetics; 1.4. How to Get Thermochemical Values?; 1.4.1. Measurement of Thermochemical Values; 1.4.2. Calculation of Thermochemical Values; 1.4.2.1. Quantum Chemical Calculations of Molecular Properties; 1.4.2.2. Calculation of Thermodynamic Functions from Molecular Properties
1.5. Accuracy of Thermochemical Values1.5.1. Standard Enthalpies of Formation; 1.5.2. Active Thermochemical Tables; 1.6. Representation of Thermochemical Data for Use in Engineering Applications; 1.6.1. Representation in Tables; 1.6.2. Representation with Group Additivity Values; 1.6.3. Representation as Polynomials; 1.6.3.1. How to Change ?f H298K Without Recalculating NASA Polynomials; 1.7. Thermochemical Databases; 1.8. Conclusion; References; 2. Calculation of Kinetic Data Using Computational Methods; 2.1. Introduction; 2.2. Stationary Points and Potential Energy Hypersurfaces
2.3. Calculation of Reaction and Activation Energies: Levels of Theory and Solvent Effects2.3.1. Hartree-Fock and Post-Hartree-Fock Methods; 2.3.2. Methods Based on Density Functional Theory; 2.3.3. Computational Treatment of Solvent Effects; 2.4. Estimate of Relative Free Energies: Standard States; 2.5. Theoretical Approximate Kinetic Constants and Treatment of Data; 2.6. Selected Examples; 2.6.1. Relative Reactivities of Phosphines in Aza-Wittig Reactions; 2.6.2. Origins of the Stereocontrol in the Staudinger Reaction Between Ketenes and Imines to Form ß-Lactams
2.6.3. Origins of the Stereocontrol in the Reaction Between Imines and Homophthalic Anhydride2.7. Conclusions and Outlook; References; 3. Quantum Instanton Evaluation of the Kinetic Isotope Effects and of the Temperature Dependence of the Rate Constant; 3.1. Introduction; 3.2. Arrhenius Equation, Transition State Theory, and the Wigner Tunneling Correction; 3.3. Quantum Instanton Approximation for the Rate Constant; 3.4. Kinetic Isotope Effects; 3.4.1. Transition State Theory Framework for KIE
3.4.2. Quantum Instanton Approach and the Thermodynamic Integration with Respect to the Isotope Mass3.5. Temperature Dependence of the Rate Constant; 3.5.1. Transition State Theory Framework for the Temperature Dependence of k(T); 3.5.2. Quantum Instanton Approach and the Thermodynamic Integration with Respect to the Inverse Temperature; 3.6. Path Integral Representation of Relevant Quantities; 3.6.1. Path Integral Formalism; 3.6.2. Estimators; 3.6.3. Estimators for Er; 3.6.4. Estimators for E‡; 3.6.5. Estimators for the Derivatives of Fr and F‡ with Respect to Mass
3.6.6. Statistical Errors and Efficiency
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