Han K., Chu T. (Eds.) Reaction Rate Constant Computations: Theories and Applications (RSC Theoretical and Computational Chemistry Series No. 6)

Royal Society of Chemistry, 2014. – 592 p. – ISBN: 9781849736503The reaction rate constant plays an essential role in understanding the kinetics and dynamics underlying a wide range of processes in chemistry, biochemistry, physics and biophysics, and thus it is intuitive for researchers to have a first look at the rate constant when studying a reactive system. In general, it is not difficult to find books containing a chapter that introduces a specific method for computing the rate constant for a concrete system. However, to the best of our knowledge, there are no books that aim to provide a thorough and extensive description of recent advances in the computational area of reaction rate constants, which is also accompanied by introduction to the most widely used computational methods and improvements of these theoretical methods as well as the developments of new theories and algorithms. There are no books evaluating the different computational methods and theories for rate constants and predicting their appropriate application scope and there are no books covering a variety of processes of major chemical, physical, material and biological interest, not only in gas phase, but also in solution and solid.
This book intends to involve the aforementioned points by presenting recent theoretical efforts on rate constant computation for reactions in gas phase, solution and solid-state, covering those on developing new theories, modifying and improving the previously established ones, evaluating the
quality of various kinds of theories, mechanistic analyses with rate constant computation, etc. That is, the book presents the universal transition state theories and Rice–Ramsperger–Kassel–Marcus (RRKM) theory, and their recent applications to reaction rate constant computation and thus to mechanistic analyses, facilitated with geometry optimization, frequency calculation and molecular dynamics simulation.
RSC Theoretical and Computational Chemistry Series. Titles in the Series:
Knowledge-based Expert Systems in Chemistry: Not Counting on Computers
Non-Covalent Interactions: Theory and Experiment
Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities
Computational Nanoscience
Computational Quantum Chemistry: Molecular Structure and Properties in Silico
Reaction Rate Constant Computations: Theories and Applications
Theory of Molecular CollisionsElementary Reactions: Rate Constants and their Temperature-Dependence
Rate Constant Calculation of Benzylperoxy Radical Isomerization
Rate Constants and the Kinetic Isotope Effects in Multi-Proton Transfer Reactions: A Case Study of ClONO 2 þHCl-HNO 3 þCl 2 Reactions with Water Clusters with Canonical Variational Transition State Theory using a Direct Ab Initio Dynamics Approach
Statisticodynamical and Multiscale Modeling of Cluster Dissociation
A Mixed Quantum-Classical View to the Kinetics of Chemical Reactions Involving Multiple Electronic States
Adiabatic Treatment of Torsional Anharmonicity and Mode Coupling in Molecular Partition Functions and Statistical Rate Coefficients: Application to Hydrogen Peroxide
Dynamics of Chemical Reaction around a Saddle Point: What Divides Reacting and Non-Reacting Trajectories?
Derivation of Rate Constants from Accurate Quantum Wave Packet Theory for Nonadiabatic and Adiabatic Chemical Reactions
Understanding Reactivity with Reduced Potential Energy Landscapes: Recent Advances and New Directions
Quantum-Classical Liouville Dynamics of Condensed Phase Quantum Processes
Free Energetics and Kinetics of Charge Transfer and Shift Reactions in Room-Temperature Ionic Liquids
Semi-Classical Treatments of Electron Transfer Rate from Weak to Strong Electronic Coupling Regime
Modified Zusman Equation for Quantum Solvation Dynamics and Rate Processes
Time-Dependent Treatment of SVRT Model for Polyatom–Polyatom Reaction
Role of Water in Radical Reactions: Molecular Simulation and Modelling
Molecular Modelling of Proton Transfer Kinetics in Biological Systems
Putting Together the Pieces: A Global Description of Valence and Long-Range Forces via Combined Hyperbolic Inverse Power Representation of the Potential Energy Surface
Extension of Marcus Rate Theory to Electron Transfer Reactions with Large Solvation Changes
Theoretical Studies on Mechanism and Kinetics of Atmospheric Chemical Reactions
Computation of Intrinsic RRKM and Non-RRKM Unimolecular Rate Constants
Molecular Dynamics Simulation of Kinetic Isotope Effects in Enzyme-Catalyzed Reactions