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Produktbild: Rate Constant Calculation for Thermal Reactions

Rate Constant Calculation for Thermal Reactions Methods and Applications

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Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

18.01.2012

Herausgeber

Maohong Fan + weitere

Verlag

John Wiley & Sons Inc

Seitenzahl

360

Maße (L/B/H)

24,4/16,4/2,7 cm

Gewicht

632 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-0-470-58230-5

Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

18.01.2012

Herausgeber

Verlag

John Wiley & Sons Inc

Seitenzahl

360

Maße (L/B/H)

24,4/16,4/2,7 cm

Gewicht

632 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-0-470-58230-5

Herstelleradresse

Libri GmbH
Europaallee 1
36244 Bad Hersfeld
DE

Email: gpsr@libri.de

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  • Produktbild: Rate Constant Calculation for Thermal Reactions
  • PREFACE xiii
    Herbert DaCosta and Maohong Fan
     
    CONTRIBUTORS xv
     
    PART I METHODS 1
     
    1. Overview of Thermochemistry and Its Application to Reaction Kinetics 3
    Elke Goos and Alexander Burcat
     
    1.1. History of Thermochemistry 3
     
    1.2. Thermochemical Properties 5
     
    1.3. Consequences of Thermodynamic Laws to Chemical Kinetics 8
     
    1.4. How to Get Thermochemical Values? 10
     
    1.4.1. Measurement of Thermochemical Values 10
     
    1.4.2. Calculation of Thermochemical Values 10
     
    1.4.2.1. Quantum Chemical Calculations of Molecular Properties 10
     
    1.4.2.2. Calculation of Thermodynamic Functions from Molecular Properties 12
     
    1.5. Accuracy of Thermochemical Values 16
     
    1.5.1. Standard Enthalpies of Formation 16
     
    1.5.2. Active Thermochemical Tables 18
     
    1.6. Representation of Thermochemical Data for Use in Engineering Applications 21
     
    1.6.1. Representation in Tables 21
     
    1.6.2. Representation with Group Additivity Values 21
     
    1.6.3. Representation as Polynomials 22
     
    1.6.3.1. How to Change Df H298K Without Recalculating NASA Polynomials 25
     
    1.7. Thermochemical Databases 26
     
    1.8. Conclusion 27
     
    References 27
     
    2. Calculation of Kinetic Data Using Computational Methods 33
    Fernando P. Cossío
     
    2.1. Introduction 33
     
    2.2. Stationary Points and Potential Energy Hypersurfaces 34
     
    2.3. Calculation of Reaction and Activation Energies: Levels of Theory and Solvent Effects 38
     
    2.3.1. Hartree-Fock and Post-Hartree-Fock Methods 38
     
    2.3.2. Methods Based on Density Functional Theory 41
     
    2.3.3. Computational Treatment of Solvent Effects 44
     
    2.4. Estimate of Relative Free Energies: Standard States 47
     
    2.5. Theoretical Approximate Kinetic Constants and Treatment of Data 50
     
    2.6. Selected Examples 51
     
    2.6.1. Relative Reactivities of Phosphines in Aza-Wittig Reactions 52
     
    2.6.2. Origins of the Stereocontrol in the Staudinger Reaction Between Ketenes and Imines to Form ²-Lactams 54
     
    2.6.3. Origins of the Stereocontrol in the Reaction Between Imines and Homophthalic Anhydride 58
     
    2.7. Conclusions and Outlook 61
     
    References 62
     
    3. Quantum Instanton Evaluation of the Kinetic Isotope Effects and of the Temperature Dependence of the Rate Constant 67
    JiYí Vanícek
     
    3.1. Introduction 67
     
    3.2. Arrhenius Equation, Transition State Theory, and the Wigner Tunneling Correction 68
     
    3.3. Quantum Instanton Approximation for the Rate Constant 69
     
    3.4. Kinetic Isotope Effects 71
     
    3.4.1. Transition State Theory Framework for KIE 71
     
    3.4.2. Quantum Instanton Approach and the Thermodynamic Integration with Respect to the Isotope Mass 72
     
    3.5. Temperature Dependence of the Rate Constant 73
     
    3.5.1. Transition State Theory Framework for the Temperature Dependence of k(T) 73
     
    3.5.2. Quantum Instanton Approach and the Thermodynamic Integration with Respect to the Inverse Temperature 74
     
    3.6. Path Integral Representation of Relevant Quantities 75
     
    3.6.1. Path Integral Formalism 75
     
    3.6.2. Estimators 76
     
    3.6.3. Estimators for Er 77
     
    3.6.4. Estimators for Eii 78
     
    3.6.5. Estimators for the Derivatives of Fr and F z with Respect to Mass 79
     
    3.6.6. Statistical Errors and Efficiency 79
     
    3.6.7. Treatment of Potential Energy Surfaces for Many-Dimensional Systems 80
     
    3.7. Examples 81
     
    3.7.1. Eckart Barrier 81
     
    3.7.2. Full-Dimensional H+H2--> H2 +H Reaction 84
     
    3.7.3. [1,5]-Sigmatropic Hydrogen Shift in cis-1,3-Pen