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.
قائمة المحتويات
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 Cl ONO2+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)
عن المؤلف
Prof. Tianshu Chu is a visiting scholar in Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS) and a professor in Qingdao University, China. She received her Ph. D. degree in physical chemistry from Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS) in 2006. Her research interests focused on (i) developing quantum methods and dynamical codes for dynamics investigation of nuclei and electron motions in chemical and physical processes and (ii) growth dynamics of nanoparticles, kinetic and mechanistic analyse of chemical reactions. Worked with Prof. Keli Han, she carried out many rate computations based on quantum dynamics, and published review articles in Int. Rev. Chem. Phys. and Phys. Chem. Chem. Phys., each with a rather high citation of 165 and 94.
المزيد من الكتب الإلكترونية من نفس المؤلف (المؤلفين) / محرر
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