Reaction Rate Constant Computations
eBook - PDF

Reaction Rate Constant Computations

Theories and Applications

  1. 400 pages
  2. English
  3. PDF
  4. Available on iOS & Android
eBook - PDF

Reaction Rate Constant Computations

Theories and Applications

About this book

The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory.

The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.

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Yes, you can access Reaction Rate Constant Computations by Keli Han, Tianshu Chu in PDF and/or ePUB format, as well as other popular books in Physical Sciences & Chemistry. We have over one million books available in our catalogue for you to explore.

Information

Publisher
Royal Society of Chemistry
Year
2013
eBook ISBN
9781849737753
Edition
1
Topic
Physical Sciences
Subtopic
Chemistry
Index
Chemistry

Table of contents

  1. Reaction Rate Constant Computations
  2. Contents
  3. Chapter 1 Elementary Reactions: Rate Constants and their Temperature-Dependence
  4. Chapter 2 Rate Constant Calculation of Benzylperoxy Radical Isomerization
  5. Chapter 3 Rate Constants and the Kinetic Isotope Effects in Multi-Proton Transfer Reactions: A Case Study of ClONO2+HCl→HNO3+Cl2 Reactions with Water Clusters with Canonical Variational Transition State Theory using a Direct Ab Initio Dynamics Approach
  6. Chapter 4 Statisticodynamical and Multiscale Modeling of Cluster Dissociation
  7. Chapter 5 A Mixed Quantum-Classical View to the Kinetics of Chemical Reactions Involving Multiple Electronic States
  8. Chapter 6 Adiabatic Treatment of Torsional Anharmonicity and Mode Coupling in Molecular Partition Functions and Statistical Rate Coefficients: Application to Hydrogen Peroxide
  9. Chapter 7 Dynamics of Chemical Reaction around a Saddle Point: What Divides Reacting and Non-Reacting Trajectories?
  10. Chapter 8 Derivation of Rate Constants from Accurate Quantum Wave Packet Theory for Nonadiabatic and Adiabatic Chemical Reactions
  11. Chapter 9 Understanding Reactivity with Reduced Potential Energy Landscapes: Recent Advances and New Directions
  12. Chapter 10 Quantum-Classical Liouville Dynamics of Condensed Phase Quantum Processes
  13. Chapter 11 Free Energetics and Kinetics of Charge Transfer and Shift Reactions in Room-Temperature Ionic Liquids
  14. Chapter 12 Semi-Classical Treatments of Electron Transfer Rate from Weak to Strong Electronic Coupling Regime
  15. Chapter 13 Modied Zusman Equation for Quantum Solvation Dynamics and Rate Processes
  16. Chapter 14 Time-Dependent Treatment of SVRT Model for Polyatom–Polyatom Reaction
  17. Chapter 15 Role of Water in Radical Reactions: Molecular Simulation and Modelling
  18. Chapter 16 Molecular Modelling of Proton Transfer Kinetics in Biological Systems
  19. Chapter 17 Putting Together the Pieces: A Global Description of Valence and Long-Range Forces via Combined Hyperbolic Inverse Power Representation of the Potential Energy Surface
  20. Chapter 18 Extension of Marcus Rate Theory to Electron Transfer Reactions with Large Solvation Changes
  21. Chapter 19 Theoretical Studies on Mechanism and Kinetics of Atmospheric Chemical Reactions
  22. Chapter 20 Computation of Intrinsic RRKM and Non-RRKM Unimolecular Rate Constants
  23. Chapter 21 Molecular Dynamics Simulation of Kinetic Isotope Effects in Enzyme-Catalyzed Reactions
  24. Subject Index