Reaction Rate Constant Computations (eBook, PDF)

Theories and Applications
Redaktion: Han, Keli; Chu, Tianshu

• Format: PDF

Produktbeschreibung

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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Produktdetails

• Verlag: RSC
• Seitenzahl: 400
• Erscheinungstermin: 18. Oktober 2013
• Englisch
• ISBN-13: 9781849737753
• Artikelnr.: 44764017

Inhaltsangabe

Elementary Reactions: Rate Constants and their Temperature-Dependence; Rate
Constant Calculation of Benzylperoxy Radical Isomerization; Rate constants
and the kinetic isotope effects in multiproton transfer reactions: a case
study of ClONO2+HCl¿HNO3+Cl2 reactions with water clusters with canonical
variational transition state theory using direct ab initio dynamics
approach; Statistico-Dynamical and Multiscale Modeling of Cluster
Dissociation; A mixed quantum-classical view to the kinetic 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;
Semiclassical treatments of electron transfer rate from weak to strong
electronic coupling regime; Modifed 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: global description of
valence and long-range forces via combined hyperbolic inverse-power
representation of the potential energy surface for use in reaction
dynamics; Extension of Marcus rate theory to electron-transfer reactions
with large solvation changes; Theoretical studies on mechanism and kinetics
of atmospheric chemical reactions (waiting); Computation of Intrinsic RRKM
and Non-RRKM Unimolecular; Rate Constants (waiting)