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Theoretical and Computational Chemistry Series
Reaction Rate Constant Computations: Theories and Applications
Edited by
Keli Han;
Keli Han
Dalian Institute of Chemical Physics, China
Search for other works by this author on:
Tianshu Chu
Tianshu Chu
Dalian Institute of Chemical Physics, China
Search for other works by this author on:
Hardback ISBN:
978-1-84973-650-3
PDF ISBN:
978-1-84973-775-3
No. of Pages:
572
Publication date:
18 Oct 2013
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.
Reaction Rate Constant Computations: Theories and Applications, The Royal Society of Chemistry, 2013.
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Reaction Rate Constant Computations
$224.00
Table of contents
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CHAPTER 1: Elementary Reactions: Rate Constants and their Temperature-Dependencep1-33ByIan W. M. SmithIan W. M. SmithSearch for other works by this author on:
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CHAPTER 2: Rate Constant Calculation of Benzylperoxy Radical Isomerizationp34-54ByS. Canneaux;S. CanneauxPhysicochimie des Processus de Combustion et de l’Atmosphère (PC2A) UMR CNRS 8522Bât C11, Université Lille 1 Sciences et Technologies, Cité scientifique, 59655 Villeneuve d’Ascq CedexFranceSearch for other works by this author on:C. Hammaecher;C. HammaecherUniversité Lille 1 Sciences et TechnologiesCité scientifique, 59655 Villeneuve d’Ascq CedexFrancesebastien.canneaux@univ‐lille1.frSearch for other works by this author on:F. Louis;F. LouisPhysicochimie des Processus de Combustion et de l’Atmosphère (PC2A) UMR CNRS 8522Bât C11, Université Lille 1 Sciences et Technologies, Cité scientifique, 59655 Villeneuve d’Ascq CedexFranceSearch for other works by this author on:M. RibaucourM. RibaucourPhysicochimie des Processus de Combustion et de l’Atmosphère (PC2A) UMR CNRS 8522Bât C11, Université Lille 1 Sciences et Technologies, Cité scientifique, 59655 Villeneuve d’Ascq CedexFranceSearch for other works by this author on:
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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 Approachp55-76ByYongho KimYongho KimDepartment of ChemistryKyung Hee University, 1 Seochun-Dong, Kiheung-Gu, Yongin-Si, Gyeonggi-Do, 446–701Korea[email protected]Search for other works by this author on:
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CHAPTER 4: Statisticodynamical and Multiscale Modeling of Cluster Dissociationp77-98ByF. Calvo;F. CalvoLaboratoire de Spectrométrie Ionique et MoléculaireUMR CNRS 5579, Université Lyon I, 43 Bd du 11 Novembre 1918, 69622 Villeurbanne CedexFranceSearch for other works by this author on:P. ParneixP. ParneixInstitut des Sciences Moléculaires d’OrsayUMR CNRS 8214, Université Paris Sud 11, Bât. 210, 91405 Orsay CedexFrance[email protected]Search for other works by this author on:
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CHAPTER 5: A Mixed Quantum-Classical View to the Kinetics of Chemical Reactions Involving Multiple Electronic Statesp99-132ByAurélien de la Lande;Aurélien de la LandeLaboratoire de Chimie Physique – CNRS UMR 8000.Université Paris-Sud. bâtiment 349, Campus d’Orsay. 15, rue Jean Perrin. 91 405 Orsay CedexFrance[email protected]Search for other works by this author on:Bernard Lévy;Bernard LévyLaboratoire de Chimie Physique – CNRS UMR 8000.Université Paris-Sud. bâtiment 349, Campus d’Orsay. 15, rue Jean Perrin. 91 405 Orsay CedexFrance[email protected]Search for other works by this author on:Isabelle DemachyIsabelle DemachyLaboratoire de Chimie Physique – CNRS UMR 8000.Université Paris-Sud. bâtiment 349, Campus d’Orsay. 15, rue Jean Perrin. 91 405 Orsay CedexFrance[email protected]Search for other works by this author on:
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CHAPTER 6: Adiabatic Treatment of Torsional Anharmonicity and Mode Coupling in Molecular Partition Functions and Statistical Rate Coefficients: Application to Hydrogen Peroxidep133-153ByZeb C. Kramer;Zeb C. KramerDepartment of Chemistry and BiochemistryUniversity of Colorado, Boulder, CO 80309–0215USA[email protected]Search for other works by this author on:Rex T. SkodjeRex T. SkodjeDepartment of Chemistry and BiochemistryUniversity of Colorado, Boulder, CO 80309–0215USA[email protected]Search for other works by this author on:
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CHAPTER 7: Dynamics of Chemical Reaction around a Saddle Point: What Divides Reacting and Non-Reacting Trajectories?p154-179ByShinnosuke Kawai;Shinnosuke KawaiResearch Institute of Electronic ScienceHokkaido University, Kita-20 Nishi-10, Kita-ku, SapporoJapan 001–0020[email protected]Search for other works by this author on:Tamiki KomatsuzakiTamiki KomatsuzakiResearch Institute of Electronic ScienceHokkaido University, Kita-20 Nishi-10, Kita-ku, SapporoJapan 001–0020[email protected]Search for other works by this author on:
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CHAPTER 8: Derivation of Rate Constants from Accurate Quantum Wave Packet Theory for Nonadiabatic and Adiabatic Chemical Reactionsp180-212ByTianshu Chu;Tianshu ChuState Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023ChinaInstitute for Computational Sciences and EngineeringLaboratory of New Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071China[email protected]Search for other works by this author on:Keli HanKeli HanState Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023ChinaSearch for other works by this author on:
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CHAPTER 9: Understanding Reactivity with Reduced Potential Energy Landscapes: Recent Advances and New Directionsp213-232ByBryan R. Goldsmith;Bryan R. GoldsmithDepartment of Chemical EngineeringUniversity of California, Santa Barbara, CA 93106–5080USASearch for other works by this author on:Anthony Fong;Anthony FongDepartment of Chemical EngineeringUniversity of California, Santa Barbara, CA 93106–5080USASearch for other works by this author on:Baron PetersBaron PetersDepartment of Chemical EngineeringUniversity of California, Santa Barbara, CA 93106–5080USADepartment of Chemistry and BiochemistryUniversity of California, Santa Barbara, CA 93106–9510USA[email protected]Search for other works by this author on:
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CHAPTER 10: Quantum-Classical Liouville Dynamics of Condensed Phase Quantum Processesp233-259ByGabriel Hanna;Gabriel HannaDepartment of ChemistryUniversity of Alberta, Edmonton, AlbertaCanadaSearch for other works by this author on:Raymond KapralRaymond KapralChemical Physics Theory Group, Department of ChemistryUniversity of Toronto, Toronto, Ontario M5S 3H6Canada[email protected]Search for other works by this author on:
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CHAPTER 11: Free Energetics and Kinetics of Charge Transfer and Shift Reactions in Room‐Temperature Ionic Liquidsp260-282ByHyung J. KimHyung J. KimDepartment of ChemistryCarnegie Mellon University, Pittsburgh, PA 15213, USA and School of Computational Sciences, Korea Institute for Advanced StudyKorea[email protected]Search for other works by this author on:
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CHAPTER 12: Semi-Classical Treatments of Electron Transfer Rate from Weak to Strong Electronic Coupling Regimep283-318ByYi ZhaoYi ZhaoState Key Laboratory for Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational ChemistryCollege of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005P. R. China[email protected]Search for other works by this author on:
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CHAPTER 13: Modified Zusman Equation for Quantum Solvation Dynamics and Rate Processesp319-336ByHou‐Dao Zhang;Hou‐Dao ZhangDepartment of ChemistryHong Kong University of Science and Technology, KowloonHong KongSearch for other works by this author on:Jian Xu;Jian XuDepartment of ChemistryHong Kong University of Science and Technology, KowloonHong KongSearch for other works by this author on:Rui‐Xue Xu;Rui‐Xue XuHefei National Laboratory for Physical Sciences at the MicroscaleUniversity of Science and Technology of China, Hefei, Anhui 230026China[email protected]Search for other works by this author on:YiJing YanYiJing YanDepartment of ChemistryHong Kong University of Science and Technology, KowloonHong KongHefei National Laboratory for Physical Sciences at the MicroscaleUniversity of Science and Technology of China, Hefei, Anhui 230026China[email protected]Search for other works by this author on:
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CHAPTER 14: Time-Dependent Treatment of SVRT Model for Polyatom–Polyatom Reactionp337-351ByJohn Z. H. ZhangJohn Z. H. ZhangState Key Lab of Precision SpectroscopyInstitute of Theoretical and Computational Science, East China Normal University, Shanghai, 200062China[email protected]Department of ChemistryNew York University, New York, NY 10003USASearch for other works by this author on:
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CHAPTER 15: Role of Water in Radical Reactions: Molecular Simulation and Modellingp352-378ByDorota Swiatla-WojcikDorota Swiatla-WojcikInstitute of Applied Radiation ChemistryFaculty of Chemistry, Lodz University of Technology, Zeromskiego 116, 90–924 LodzPoland[email protected]Search for other works by this author on:
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CHAPTER 16: Molecular Modelling of Proton Transfer Kinetics in Biological Systemsp379-407ByPatrick BertrandPatrick BertrandBioénergétique et Ingénierie des ProtéinesUMR 7281 CNRS-Université Aix Marseille, 31, Chemin Joseph Aiguier, 13402 Marseille Cedex 20France[email protected]Search for other works by this author on:
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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 Surfacep408-445ByA. J. C. VarandasA. J. C. VarandasSearch for other works by this author on:
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CHAPTER 18: Extension of Marcus Rate Theory to Electron Transfer Reactions with Large Solvation Changesp446-461ByGuillaume Jeanmairet;Guillaume JeanmairetPôle de Physico-Chimie ThéoriqueUMR 8640 CNRS-ENS-UPMC Ecole Normale Supérieure, 24, rue Lhomond, 75231Paris, France[email protected]Search for other works by this author on:Daniel Borgis;Daniel BorgisPôle de Physico-Chimie ThéoriqueUMR 8640 CNRS-ENS-UPMC Ecole Normale Supérieure, 24, rue Lhomond, 75231Paris, France[email protected]Search for other works by this author on:Anne Boutin;Anne BoutinPôle de Physico-Chimie ThéoriqueUMR 8640 CNRS-ENS-UPMC Ecole Normale Supérieure, 24, rue Lhomond, 75231Paris, France[email protected]Search for other works by this author on:Rodolphe VuilleumierRodolphe VuilleumierPôle de Physico-Chimie ThéoriqueUMR 8640 CNRS-ENS-UPMC Ecole Normale Supérieure, 24, rue Lhomond, 75231Paris, France[email protected]Search for other works by this author on:
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CHAPTER 19: Theoretical Studies on Mechanism and Kinetics of Atmospheric Chemical Reactionsp462-493ByK. SenthilkumarK. SenthilkumarSearch for other works by this author on:
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CHAPTER 20: Computation of Intrinsic RRKM and Non-RRKM Unimolecular Rate Constantsp494-529ByAmit Kumar Paul;Amit Kumar PaulDepartment of Chemistry and BiochemistryTexas Tech University, Lubbock, TX 79409–1061USA[email protected]Search for other works by this author on:Sujitha Kolakkandy;Sujitha KolakkandyDepartment of Chemistry and BiochemistryTexas Tech University, Lubbock, TX 79409–1061USA[email protected]Search for other works by this author on:Subha Pratihar;Subha PratiharDepartment of Chemistry and BiochemistryTexas Tech University, Lubbock, TX 79409–1061USA[email protected]Search for other works by this author on:William L. HaseWilliam L. HaseDepartment of Chemistry and BiochemistryTexas Tech University, Lubbock, TX 79409–1061USA[email protected]Search for other works by this author on:
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CHAPTER 21: Molecular Dynamics Simulation of Kinetic Isotope Effects in Enzyme-Catalyzed Reactionsp530-549ByJiali GaoJiali GaoDepartment of Chemistry and Supercomputer InstituteUniversity of Minnesota, 207 Pleasant Street S.E., Minneapolis, MN 55455–0431USA[email protected]Search for other works by this author on:
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