Über die Autorinnen und Autoren

Prof. Keli Han worked at Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS). He received his Ph. D. degree in physical chemistry from Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS) in 1990. His research group is mainly interested in molecular reaction dynamics: chemical reaction rate computations, hydrogen-bond dynamics in intermolecular electron transfer, molecular dynamics with attosecond resolution, nonadiabatic dynamics in chemical processes, enzyme dynamics. To date, he has published more than 330 scientific papers with a high citation over 4000. Due to his excellent works, he was invited and published review articles in Int. Rev. Phys. Chem., Phys. Chem. Chem. Phys., J. Comput. Chem., J. Photochem. Photobio. C: Photochem. Rev., Exp. Opin. Drug. Disc. He is recipient of the National Outstanding Youth Foundation. In 1999, he received a first class Natural Science Award from CAS and the Young Chemist Award from the Chinese Chemical Society (CCS). He is the chair of the Virtual Laboratory for Computational Chemistry (VLCC), Supercomputing Center, Computer Network Information Center, CAS. He chaired many international meetings and presented many invited talks. He is a member of the editorial board of the Journal of Physical Chemistry. He is also a member of the advisory editorial board of the Journal of Theoretical & Computational Chemistry, Chinese Journal of Chemical Physics, Acta Physico-Chimica Sinica, Progress in Natural Science, Chinese Science Bulletin, Journal of Atomic and Molecular Physics.

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.

Von der hinteren Coverseite

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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Reaction Rate Constant Computations

Theories and Applications

The Royal Society of Chemistry

Contents

Chapter 1 Elementary Reactions: Rate Constants and their Temperature-Dependence Ian W. M. Smith, 1, 
Chapter 2 Rate Constant Calculation of Benzylperoxy Radical Isomerization S. Canneaux, C. Hammaecher, F. Louis and M. Ribaucour, 34, 
Chapter 3 Rate Constants and the Kinetic Isotope Effects in Multi-Proton Transfer Reactions: A Case Study of CIONO2 + HCl [right arrow] HNO3 + Cl2 Reactions with Water Clusters with Canonical Variational Transition State Theory using a Direct Ab Initio Dynamics Approach Yongho Kim, 55, 
Chapter 4 Statisticodynamical and Multiscale Modeling of Cluster Dissociation F. Calvo and P. Parneix, 77, 
Chapter 5 A Mixed Quantum-Classical View to the Kinetics of Chemical Reactions Involving Multiple Electronic States Aurélien de la Lande, Bernard Lévy and Isabelle Demachy, 99, 
Chapter 6 Adiabatic Treatment of Torsional Anharmonicity and Mode Coupling in Molecular Partition Functions and Statistical Rate Coefficients: Application to Hydrogen Peroxide Zeb C. Kramer and Rex T. Skodje, 133, 
Chapter 7 Dynamics of Chemical Reaction around a Saddle Point: What Divides Reacting and Non-Reacting Trajectories? Shinnosuke Kawai and Tamiki Komatsuzaki, 154, 
Chapter 8 Derivation of Rate Constants from Accurate Quantum Wave Packet Theory for Nonadiabatic and Adiabatic Chemical Reactions Tianshu Chu and Keli Han, 180, 
Chapter 9 Understanding Reactivity with Reduced Potential Energy Landscapes: Recent Advances and New Directions Bryan R. Goldsmith, Anthony Fong and Baron Peters, 213, 
Chapter 10 Quantum-Classical Liouville Dynamics of Condensed Phase Quantum Processes Gabriel Hanna and Raymond Kapral, 233, 
Chapter 11 Free Energetics and Kinetics of Charge Transfer and Shift Reactions in Room-Temperature Ionic Liquids Youngseon Shim and Hyung J. Kim, 260, 
Chapter 12 Semi-Classical Treatments of Electron Transfer Rate from Weak to Strong Electronic Coupling Regime Yi Zhao, 283, 
Chapter 13 Modified Zusman Equation for Quantum Solvation Dynamics and Rate Processes Hou-Dao Zhang, Jian Xu, Rui-Xue Xu and YiJing Yan, 319, 
Chapter 14 Time-Dependent Treatment of SVRT Model for Polyatom–Polyatom Reaction John Z. H. Zhang, 337, 
Chapter 15 Role of Water in Radical Reactions: Molecular Simulation and Modelling Dorota Swiatla-Wojcik, 352, 
Chapter 16 Molecular Modelling of Proton Transfer Kinetics in Biological Systems Patrick Bertrand, 379, 
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 A. J. C. Varandas, 408, 
Chapter 18 Extension of Marcus Rate Theory to Electron Transfer Reactions with Large Solvation Changes Guillaume Jeanmairet, Daniel Borgis, Anne Boutin and Rodolphe Vuilleumier, 446, 
Chapter 19 Theoretical Studies on Mechanism and Kinetics of Atmospheric Chemical Reactions L. Sandhiya and K. Senthilkumar, 462, 
Chapter 20 Computation of Intrinsic RRKM and Non-RRKM Unimolecular Rate Constants Amit Kumar Paul, Sujitha Kolakkandy, Subha Pratihar and William L. Hase, 494, 
Chapter 21 Molecular Dynamics Simulation of Kinetic Isotope Effects in Enzyme-Catalyzed Reactions Jiali Gao, 530, 
Subject Index, 550,