An Introduction to Chemical Kinetics - Margaret Robson Wright Free chemistry books

An Introduction to Chemical Kinetics Margaret Robson Wright

An Introduction to Chemical Kinetics 

The range of courses requiring a good basic understanding of chemical kinetics is extensive, ranging from chemical engineers and pharmacists to biochemists and providing the fundamentals in chemistry. Due to the wide reaching nature of the subject readers often struggle to find a book which provides in-depth, comprehensive information without focusing on one specific subject too heavily.

Here Dr Margaret Wright provides an essential introduction to the subject guiding the reader through the basics but then going on to provide a reference which professionals will continue to dip in to through their careers. Through extensive worked examples, Dr Wright, presents the theories as to why and how reactions occur, before examining the physical and chemical requirements for a reaction and the factors which can influence these.

Table of Contents

Preface.
List of Symbols.
1. Introduction.
2. Experimental Procedures.
2.1 Detection, Identification and Estimation of Concentration of Species Present.
2.1.1 Chromatographic techniques: liquid-liquid and gas-liquid chromatography.
2.1.2 Mass spectrometry (MS).
2.1.3 Spectroscopic techniques.
2.1.4 Lasers.
2.1.5 Fluorescence.
2.1.6 Spin resonance methods: nuclear magnetic resonance (NMR).
2.1.7 Spin resonance methods: electron spin resonance (ESR).
2.1.8 Photoelectron spectroscopy and X-ray photoelectron spectroscopy.
2.2 Measuring the Rate of a Reaction.
2.2.1 Classification of reaction rates.
2.2.2 Factors affecting the rate of reaction.
2.2.3 Common experimental features for all reactions.
2.2.4 Methods of initiation.
2.3 Conventional Methods of Following a Reaction.
2.3.1 Chemical methods.
2.3.2 Physical methods.
2.4 Fast Reactions.
2.4.1 Continuous flow.
2.4.2 Stopped flow.
2.4.3 Accelerated flow.
2.4.4 Some features of flow methods.
2.5 Relaxation Methods.
2.5.1 Large perturbations.
2.5.2 Flash photolysis.
2.5.3 Laser photolysis.
2.5.4 Pulsed radiolysis.
2.5.5 Shock tubes.
2.5.6 Small perturbations: temperature, pressure and electric field jumps.
2.6 Periodic Relaxation Techniques: Ultrasonics.
2.7 Line Broadening in NMR and ESR Spectra.
Further Reading.
Further Problems.
3. The Kinetic Analysis of Experimental Data.
3.1 The Experimental Data.
3.2 Dependence of Rate on Concentration.
3.3 Meaning of the Rate Expression.
3.4 Units of the Rate Constant, k.
3.5 The Significance of the Rate Constant as Opposed to the Rate.
3.6 Determining the Order and Rate Constant from Experimental Data.
3.7 Systematic Ways of Finding the Order and Rate Constant from Rate/Concentration Data.
3.7.1 A straightforward graphical method.
3.7.2 log/log Graphical procedures.
3.7.3 A systematic numerical procedure.
3.8 Drawbacks of the Rate/Concentration Methods of Analysis.
3.9 Integrated Rate Expressions.
3.9.1 Half-lives.
3.10 First Order Reactions.
3.10.1 The half-life for a first order reaction.
3.10.2 An extra point about first order reactions.
3.11 Second Order Reactions.
3.11.1 The half-life for a second order reaction.
3.11.2 An extra point about second order reactions.
3.12 Zero Order Reaction.
3.12.1 The half-life for a zero order reaction.
3.13 Integrated Rate Expressions for Other Orders.
3.14 Main Features of Integrated Rate Equations.
3.15 Pseudo-order Reactions.
3.15.1 Application of pseudo-order techniques to rate/concentration data.
3.16 Determination of the Product Concentration at Various Times.
3.17 Expressing the Rate in Terms of Reactants or Products for Non-simple Stoichiometry.
3.18 The Kinetic Analysis for Complex Reactions.
3.18.1 Relatively simple reactions that are mathematically complex.
3.18.2 Analysis of the simple scheme A_!
3.18.3 Two conceivable situations.
3.19 The Steady State Assumption.
3.19.1 Using this assumption.
3.20 General Treatment for Solving Steady States.
3.21 Reversible Reactions.
3.21.1 Extension to other equilibria.
3.22 Pre-equilibria.
3.23 Dependence of Rate on Temperature.
Further Reading.
Further Problems.
4. Theories of Chemical Reactions.
4.1 Collision Theory.
4.1.1 Definition of a collision in simple collision theory.
4.1.2 Formulation of the total collision rate.
4.1.3 The p factor.
4.1.4 Reaction between like molecules.
4.2 Modified Collision Theory.
4.2.1 A new definition of a collision.
4.2.2 Reactive collisions.
4.2.3 Contour diagrams for scattering of products of a reaction.
4.2.4 Forward scattering: the stripping or grazing mechanism.
4.2.5 Backward scattering: the rebound mechanism.
4.2.6 Scattering diagrams for long-lived complexes.
4.3 Transition State Theory.
4.3.1 Transition state theory, configuration and potential energy.
4.3.2 Properties of the potential energy surface relevant to transition state theory.
4.3.3 An outline of arguments involved in the derivation of the rate equation.
4.3.4 Use of the statistical mechanical form of transition state theory.
4.3.5 Comparisons with collision theory and experimental data.
4.4 Thermodynamic Formulations of Transition State Theory.
4.4.1 Determination of thermodynamic functions for activation.
4.4.2 Comparison of collision theory, the partition function form and the thermodynamic form of transition state theory.
4.4.3 Typical approximate values of contributions entering the sign and magnitude of _S61/4_.
4.5 Unimolecular Theory.
4.5.1 Manipulation of experimental results.
4.5.2 Physical significance of the constancy or otherwise of k1, k_1 and k2.
4.5.3 Physical significance of the critical energy in unimolecular reactions.
4.5.4 Physical significance of the rate constants k1, k_1 and k2.
4.5.5 The simple model: that of Lindemann.
4.5.6 Quantifying the simple model.
4.5.7 A more complex model: that of Hinshelwood.
4.5.8 Quantifying Hinshelwood's theory.
4.5.9 Critique of Hinshelwood's theory.
4.5.10 An even more complex model: that of Kassel.
4.5.11 Critique of the Kassel theory.
4.5.12 Energy transfer in the activation step.
4.6 The Slater Theory.
Further Reading.
Further Problems.
5. Potential Energy Surfaces.
5.1 The Symmetrical Potential Energy Barrier.
5.2 The Early Barrier.
5.3 The Late Barrier.
5.4 Types of Elementary Reaction Studied.
5.5 General Features of Early Potential Energy Barriers for Exothermic Reactions.
5.6 General Features of Late Potential Energy Surfaces for Exothermic Reactions.
5.6.1 General features of late potential energy surfaces where the attacking atom is light.
5.6.2 General features of late potential energy surfaces for exothermic reactions where the attacking atom is heavy.
5.7 Endothermic Reactions.
5.8 Reactions with a Collision Complex and a Potential Energy Well
Further Reading.
Further Problems.
6. Complex Reactions in the Gas Phase.
6.1 Elementary and Complex Reactions.
6.2 Intermediates in Complex Reactions.
6.3 Experimental Data.
6.4 Mechanistic Analysis of Complex Non-chain Reactions.
6.5 Kinetic Analysis of a Postulated Mechanism: Use of the Steady State Treatment.
6.5.1 A further example where disentangling of the kinetic data is necessary.
6.6 Kinetically Equivalent Mechanisms.
6.7 A Comparison of Steady State Procedures and Equilibrium Conditions in the Reversible Reaction.
6.8 The Use of Photochemistry in Disentangling Complex Mechanisms.
6.8.1 Kinetic features of photochemistry.
6.8.2 The reaction of H2 with I2.
6.9 Chain Reactions.
6.9.1 Characteristic experimental features of chain reactions.
6.9.2 Identification of a chain reaction.
6.9.3 Deduction of a mechanism from experimental data.
6.9.4 The final stage: the steady state analysis.
6.10 Inorganic Chain Mechanisms.
6.10.1 The H2/Br2 reaction.
6.10.2 The steady state treatment for the H2/Br2 reaction.
6.10.3 Reaction without inhibition.
6.10.4 Determination of the individual rate constants.
6.11 Steady State Treatments and Possibility of Determination of All the Rate Constants.
6.11.1 Important points to note.
6.12 Stylized Mechanisms: A Typical Rice-Herzfeld Mechanism.
6.12.1 Dominant termination steps.
6.12.2 Relative rate constants for termination steps.
6.12.3 Relative rates of the termination steps.
6.12.4 Necessity for third bodies in termination.
6.12.5 The steady state treatment for chain reactions, illustrating the use of the long chain approximation.
6.12.6 Further problems on steady states and the Rice-Herzfeld mechanism.
6.13 Special Features of the Termination Reactions: Termination at the Surface.
6.13.1 A general mechanism based on the Rice-Herzfeld mechanism used previously.
6.14 Explosions.
6.14.1 Autocatalysis and autocatalytic explosions.
6.14.2 Thermal explosions.
6.14.3 Branched chain explosions.
6.14.4 A highly schematic and simplified mechanism for a branched chain reaction.
6.14.5 Kinetic criteria for non-explosive and explosive reaction.
6.14.6 A typical branched chain reaction showing explosion limits.
6.14.7 The dependence of rate on pressure and temperature.
6.15 Degenerate Branching or Cool Flames.
6.15.1 A schematic mechanism for hydrocarbon combustion.
6.15.2 Chemical interpretation of 'cool' flame behaviour.
Further Reading.
Further Problems.
7. Reactions in Solution.
7.1 The Solvent and its Effect on Reactions in Solution.
7.2 Collision Theory for Reactions in Solution.
7.2.1 The concepts of ideality and non-ideality.
7.3 Transition State Theory for Reactions in Solution.
7.3.1 Effect of non-ideality: the primary salt effect.
7.3.2 Dependence of _S61/4_ and _H61/4_ on ionic strength.
7.3.3 The effect of the solvent.
7.3.4 Extension to include the effect of non-ideality.
7.3.5 Deviations from predicted behaviour.
7.4 _S61/4_ and Pre-exponential A Factors.
7.4.1 A typical problem in graphical analysis.
7.4.2 Effect of the molecularity of the step for which _S61/4_ is found.
7.4.3 Effect of complexity of structure.
7.4.4 Effect of charges on reactions in solution.
7.4.5 Effect of charge and solvent on _S61/4_ for ion-ion reactions.
7.4.6 Effect of charge and solvent on _S61/4_ for ion-molecule reactions.
7.4.7 Effect of charge and solvent on _S61/4_ for molecule-molecule reactions.
7.4.8 Effects of changes in solvent on _S61/4_.
7.4.9 Changes in solvation pattern on activation, and the effect on A factors for reactions involving charges and charge-separated species in solution.
7.4.10 Reactions between ions in solution.
7.4.11 Reaction between an ion and a molecule.
7.4.12 Reactions between uncharged polar molecules.
7.5 _H61/4_ Values.
7.5.1 Effect of the molecularity of the step for which the _H61/4_ value is found.
7.5.2 Effect of complexity of structure.
7.5.3 Effect of charge and solvent on _H61/4_ for ion-ion and ion-molecule reactions.
7.5.4 Effect of the solvent on _H61/4_ for ion-ion and ion-molecule reactions.
7.5.5 Changes in solvation pattern on activation and the effect on _H61/4_.
7.6 Change in Volume on Activation, _V61/4_.
7.6.1 Effect of the molecularity of the step for which _V61/4_ is found.
7.6.2 Effect of complexity of structure.
7.6.3 Effect of charge on _V61/4_ for reactions between ions.
7.6.4 Reactions between an ion and an uncharged molecule.
7.6.5 Effect of solvent on _V61/4_.
7.6.6 Effect of change of solvation pattern on activation and its effect on _V61/4_.
7.7 Terms Contributing to Activation Parameters.
7.7.1 _S61/4_.
7.7.2 _V61/4_.
7.7.3 _H61/4_.
Further Reading.
Further Problems.
8. Examples of Reactions in Solution.
8.1 Reactions Where More than One Reaction Contributes to the Rate of Removal of Reactant.
8.1.1 A simple case.
8.1.2 A slightly more complex reaction where reaction occurs by two concurrent routes, and where both reactants are in equilibrium with each other.
8.1.3 Further disentangling of equilibria and rates, and the possibility of kinetically equivalent mechanisms.
8.1.4 Distinction between acid and base hydrolyses of esters.
8.2 More Complex Kinetic Situations Involving Reactants in Equilibrium with Each Other and Undergoing Reaction.
8.2.1 A further look at the base hydrolysis of glycine ethyl ester as an illustration of possible problems.
8.2.2 Decarboxylations of _-keto-monocarboxylic acids.
8.2.3 The decarboxylation of _-keto-dicarboxylic acids.
8.3 Metal Ion Catalysis.
8.4 Other Common Mechanisms.
8.4.1 The simplest mechanism.
8.4.2 Kinetic analysis of the simplest mechanism.
8.4.3 A slightly more complex scheme.
8.4.4 Standard procedure for determining the expression for kobs for the given mechanism.
8.5 Steady States in Solution Reactions.
8.5.1 Types of reaction for which a steady state treatment could be relevant.
8.5.2 A more detailed analysis of Worked Problem 6.5.
8.6 Enzyme Kinetics.
Further Reading.
Further Problems.
Answers to Problems.
List of Specific Reactions.
Index.

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Chemical Kinetics and Reaction Dynamics By Santosh K. Upadhyay

Chemistry and creativity Chemical Kinetics and Reaction Dynamics

By Santosh K. Upadhyay

Chemical Kinetics and Reaction Dynamics By Santosh K. Upadhyay

Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction stepsClassical theory based calculations of state-to-state rate constantsA collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions​

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Chemical Kinetics and Mechanism M.Mortimer PG.Taylor Lesley E.Smart

Chemical Kinetics and Mechanism

M Mortimer & P G Taylor & Lesley E Smart

Chemical Kinetics and Mechanism M Mortimer & P G Taylor & Lesley E Smart

Chemical Kinetics and Mechanism considers the role of rate of reaction. It begins by introducing chemical kinetics and the analysis of reaction mechanism, from basic well-established concepts to leading edge research. Organic reaction mechanisms are then discussed, encompassing curly arrows, nucleophilic substitution and E1 and E2 elimination reactions. The book concludes with a Case Study on Zeolites, which examines their structure and internal dimensions in relation to their behaviour as molecular sieves and catalysts. The accompanying CD-ROM contains the ""Kinetics Toolkit"", a graph-plotting application designed for manipulation and analysis of kinetic data, which is built into many of the examples, questions and exercises in the text. There are also interactive activities illustrating reaction mechanisms. The Molecular World series provides an integrated introduction to all branches of chemistry for both students wishing to specialise and those wishing to gain a broad understanding of chemistry and its relevance to the everyday world and to other areas of science. The books, with their Case Studies and accompanying multi-media interactive CD-ROMs, will also provide valuable resource material for teachers and lecturers. (The CD-ROMs are designed for use on a PC running Windows 95, 98, ME or 2000.)

This series provides a broad foundation in chemistry, introducing its fundamental ideas, principles and
techniques, and also demonstrating the central role of chemistry in science and the importance of a molecular approach in biology and the Earth sciences. Each title is attractively presented and illustrated in full colour.
The Molecular World aims to develop an integrated approach, with major themes and concepts in organic, inorganic and physical chemistry, set in the context of chemistry as a whole. The examples given illustrate both the application of chemistry in the natural world and its importance in industry. Case studies, written by acknowledged experts in the field, are used to show how chemistry impinges on topics of social and scientific interest, such as polymers, batteries, catalysis, liquid crystals and forensic science. Interactive multimedia CD-ROMs are included throughout, covering a range of topics such as molecular structures, reaction sequences, spectra and molecular modelling. Electronic questions facilitating revision/consolidation are also used. The series has been devised as the course material for the Open University Course S205 The Molecular World. Details of this and other Open University courses can be obtained from the Course Information and Advice Centre, PO Box 724, The Open University, Milton Keynes MK7 6ZS, UK; Tel+44 (0)1908 653231; e-mail: ces-gen@open.ac.uk. Alternatively, the website at www.open.ac.uk gives more information about the wide range of courses and packs offered at all levels by The Open University.
Further information about this series is available at www. rsc. org/molecularworld. Orders and enquiries should be sent t,o: Sales and Customer Care Department, Royal Society of Chemistry, Thomas Graham House, Science Park, Milton Road, Cambridge.
Content

Part 1: Chemical Kinetics

• Introduction
• Closer Look at Chemical Reactions
• Rate in Chemical Kinetics
• Factors Determining the Rate of a Chemical Reaction
• Determining Experimental Rate Equations at a Fixed Temperature
• The Effect of Temperature on the Rate of a Chemical Reaction; Elementary Reactions
• Reaction Mechanism

Part 2: The Mechanism of Substitution; Organic Reactions

• Reaction Mechanisms
• Ionic Substitution Reactions;
• SN2 and SN1 Reaction Mechanisms
• SN2 Versus SN1

Part 3: Elimination: Pathways and Products

• Introduction: beta-Elimination Reactions
• The E2 Mechanism; The E1 Mechanism
• Elimination Versus Substitution; Other Useful Elimination Reactions
• Case Study: Shape-Selective Catalysis Using Zeolites

Chemical Kinetics and Mechanism Free chemistry books download

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Concise Physical Chemistry Donald W. Rogers

Concise Physical Chemistry Donald W. RogersFree chemistry books,ebooks chemistry

Concise Physical Chemistry Donald W. Rogers

This book is a physical chemistry textbook that presents the essentials of physical chemistry as a logical sequence from its most modest beginning to contemporary research topics. Many books currently on the market focus on the problem sets with a cursory treatment of the conceptual background and theoretical material, whereas this book is concerned only with the conceptual development of the subject. Comprised of 19 chapters, the book will address ideal gas laws, real gases, the thermodynamics of simple systems, thermochemistry, entropy and the second law, the Gibbs free energy, equilibrium, statistical approaches to thermodynamics, the phase rule, chemical kinetics, liquids and solids, solution chemistry, conductivity, electrochemical cells, atomic theory, wave mechanics of simple systems, molecular orbital theory, experimental determination of molecular structure, and photochemistry and the theory of chemical kinetics.

Table of Contents

Chapter 1 Ideal Gas Laws.

1.1 Empirical Gas Laws.

1.2 The Mole.

1.3 Equations of State.

1.4 Dalton's Law.

1.5 The Mole Fraction.

1.6 Extensive and Intensive Variables.

1.7 Graham's Law of Effusion.

1.8 The Maxwell-Boltzmann Distribution.

1.9 A Digression on "Space".

1.10 The Sum-Over-States or Partition Function.

Chapter 2 Real Gases: Empirical Equations.

2.1 The van der Waals Equation.

2.2 The Virial Equation: A Parametric Curve Fit.

2.3 The Compressibility Factor.

2.4 The Critical Temperature.

2.5 Reduced Variables.

2.6 The Law of Corresponding States, Another View.

2.7 Compressibility Factors Calculated From the van der Waals Constants.

2.8 Boyle's Law Plot for an Ideal Gas (lower curve) and for Nitrogen (upper curve).

2.9 Determining the Molecular Weight of a Nonideal Gas.

Chapter 3 The Thermodynamics of Simple Systems.

3.1 Conservation Laws and Exact Differentials.

3.2 Thermodynamic Cycles.

3.3 Line Integrals in General.

3.3 Pythagorean Approximation to the Short Arc of a Curve.

3.4 Thermodynamic States and Systems.

3.5 State Functions.

3.6 Reversible Processes and Path Independence.

3.7 Heat Capacity.

3.8 Energy and Enthalpy.

3.9 The Joule and Joule-Thomson Experiments.

3.10 The Heat Capacity of an Ideal Gas.

3.11 Adiabatic Work.

Chapter 4 Thermochemistry.

4.1 Calorimetry.

4.2 Energies and Enthalpies of Formation.

4.3 Standard States.

4.4 Molecular Enthalpies of Formation.

4.5 Enthalpies of Reaction.

4.6 Group Additivity.

4.7 from Classical Mechanics.

4.8 The Schroedinger Equation.

4.9 Variation of with T.

4.10 Differential Scanning Calorimetry.

Chapter 5 Entropy and the Second Law.

5.1 Entropy.

5.2 Entropy Changes.

5.3 Spontaneous Processes.

5.4 The Third Law.

Chapter 6 The Gibbs Free Energy.

6.1 Combining Enthalpy and Entropy.

6.2 Free Energies of Formation.

6.3 Some Fundamental Thermodynamic Identities.

6.4 The Free Energy of Reaction.

6.5 Pressure Dependence of the Chemical Potential.

6.6 The Temperature dependence of the Free Energy.

Chapter 7 Equilibrium.

7.1 The Equilibrium Constant.

7.2 General Formulation.

7.3 The Extent of Reaction.

7.4 Fugacity and Activity.

7.5 Variation of the Equilibrium Constant with Temperature.

7.6 Computational Thermochemistry.

7.7 Chemical Potential: Nonideal Systems .

7.8 Free Energy and Equilibria in Biochemical Systems.

Chapter 8 A Statistical Approach to Thermodynamics.

8.1 Equilibrium.

8.2 Degeneracy and Equilibrium.

8.3 Gibbs Free Energy and the Partition Function.

8.4 Entropy and Probability.

8.5 The Thermodynamic Functions .

8.6 The Partition Function of a Simple System.

8.7 The Partition Function for Different modes of Motion.

8.8 The Equilibrium Constant: A Statistical Approach.

8.9 Computational Statistical Thermodynamics.

Chapter 9 The Phase Rule.

9.1 Components, Phases, and Degrees of Freedom.

9.2 Coexistance Curves.

9.3 The Clausius-Clapeyron Equation.

9.4 Partial Molar Volume.

9.5 The Gibbs Phase Rule.

9.6 Two Component Phase Diagrams.

9.7 Compound Phase Diagrams.

9.8 Ternary Phase Diagrams.

Chapter 10 Chemical Kinetics.

10.1 First Order Kinetic Rate Laws.

10.2 Second Order Reactions.

10.3 Other Reaction Orders.

10.4 Experimental Determination of the Rate Equation.

10.5 Reaction Mechanisms.

10.6 The Influence of Temperature on Rate.

10.7 Collision Theory.

10.8 Computational Kinetics.

Chapter 11 Liquids and Solids.

11.1 Surface Tension.

11.2 Heat Capacity of Liquids and Solids.

11.3 Viscosity of Liquids.

11.4 Crystals.

11.5 Bravais Lattices.

11.6 Computational Geometries.

11.7 Lattice Energies (Enthalpies).

Chapter 12 Solution Chemistry.

12.1 The Ideal Solution.

12.2 Raoult’s Law.

12.3 A Digression on Concentration Units Real Solutions..

12.4 Real Solutions.

12.5 Henry’s Law.

12.6 Vapor Pressure.

12.7 Boiling Point Elevation.

12.8 Osmotic Presure.

12.9 Colligative Properties.

Chapter 13 Conductivity.

13.1 Electrical Potential.

13.2 Resistivity, Conductivity and Conductance.

13.3 Molar Conductivity.

13.4 Partial Ionization: Weak Electrolytes.

13.5 Ion Mobilities.

13.6 Faraday’s Laws.

13.7 Mobility and Conductance.

13.8 The Hittorf Cell.

13.9 Ion Activities.

Chapter 14 Electrochemical Cells.

14.1 The Daniell Cell.

14.2 Half Cells.

14.3 Half Cell Potentials.

14.4 Cell Diagrams.

14.5 Electrical Work.

14.6 The Nernst Equation.

14.7 Concentration Cells.

14.8 Finding .

14.9 Solubility and Stability Products.

14.10 Mean Ionic Activity Coefficients.

14.11 The Calomel Electrode.

14.12 The Glass electrode.

Chapter 15 Early Atomic Theory: A Summary.

15.1 The Hydrogen Spectrum.

15.2 Early Quantum Theory.

15.3 Molecular Quantum Chemistry.

15.4 The Hartree Independent Electron Method.

Chapter 16 Wave Mechanics of Simple Systems.

16.1 Wave Motion.

16.2 Wave Equations.

16.3 The Schroedinger Equation.16.4 Quantum Mechanical Systes.

16.5 The Particle in a One Dimensional Box.

16.6 The Particle in a Cubic Box.

16.7 The Hydrogen Atom.

16.8 Breaking Degeneracy.

16.9 Orthogonality and Overlap.

16.10 Many Electron Atomic Systems.

Chapter 17 The Variational Method: Atoms.

17.1 More on The Variational Method.

17.2 The Secular Determinant.

17.3 A Variational Treatment for the Hydrogen Atom: The Energy Spectrum .

17.4 Helium.

17.5 Spin.

17.6 Bosons and Fermions.

17.7 Slater Determinants.

17.8 The Aufbau Principle.

17.9 The SCF Energies of First Row Atoms and Ions.

17.10 Slater-Type Orbitals STO.

17.11 Spin-Orbit Coupling.

Chapter 18 Experimental Determination of Molecular Structure.

18.1 The Harmonic Oscillator.

18.2 The Hooke’s Law Potential Well.

18.3 Diatomic Molecules.

18.4 The Quantum Rigid Rotor.

18.5 Microwave Spectroscopy: Bond strength and Bond Length.

18.6 Electronic Spectra.

18.7 Dipole Moments.

18.8 Nuclear Magnetic Resonance (NMR).

18.9 Electron Spin Resonance.

Chapter 19 Part A Classical Molecular Modeling.

19.1 Enthalpy: Additive Methods.

19.2 Bond Enthalpies.

19.3 Structure.

9.4 Geometry and Enthalpy: Molecular Mechanics .

19.5 Molecular Modeling.

19.6 The gui.

19.7 Finding Thermodynamic Properties.

19.8 The Outside World.

19.9 Transition States.

Chapter 20. Quantum Molecular Modeling.

20.1 The Molecular Variational Method.

20.2 The Hydrogen Molecule Ion.

20.3 Higher Molecular Orbital Calculations .

20.4 Semiempirical Methods.

20.5 Ab Initio Methods.

20.6 The Gaussian Basis Set.

20.7 Stored Parameters.

20.8 Molecular Orbitals.

20.9 Methane.

20.10 Split Valence Basis Sets.

20.11 Polarized Basis Functions.

20.12 Heteroatoms: Oxygen.

20.13 Finding of Methanol.

20.14 Further Basis Set Improvements.

20.15 Post Hartree-Fock Calculations.

20.16 Perturbation.

20.17 Combined or Scripted Methods.

20.18 Density Functional Theory (DFT).

Chapter 21 Photochemistry and the Theory of Chemical Kinetics.

1.1 Einstein’s Law.

21.2 Quantum Yields.

21.3 Bond Dissociation Energies (BDE).

21.4 Isodesmic Reactions.

21.5 The Eyring Theory of Reaction Rates.

21.6 The Potential Energy Surface.

21.7 Steady State Pseudo Equilibrium.

21.8 Entropies of Activation.

21.9 The Structure of the Activated Complex.

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Chemical Kinetics and Catalysis - R A Santen Niemantsverdriet

Chemistry and creativity Chemical Kinetics and Catalysis 

R A Santen & Niemantsverdriet

Chemical Kinetics and Catalysis

1. The Science of Catalysis
2. The Rate Equation
3. Introduction to Catalytic Reactions
4. Collision and Reaction-Rate Theory
5. Medium Effects on Reaction Rates
6. Microscopic Theory of Heterogeneous Catalysis

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