Reaction Rate Constant Computations (eBook)

Theories and Applications

Keli Han, Tianshu Chu (Herausgeber)

eBook Download: PDF

2013
400 Seiten
Royal Society of Chemistry (Verlag)
978-1-84973-775-3 (ISBN)

Infos

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.

Inhalt

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)

Produkt-Details

• Erscheint lt. Verlag: 18.10.2013
• Reihe/Serie: ISSN
• Reihe/Serie: ISSN
• Verlagsort: Cambridge
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Angewandte Physik
• Schlagworte: Anthony • Applications • Aurelien • Baron • Bertrand • Borgis • C • Calvo • Canneaux • Chemical • Chu • Computational • Computations • constant • D • De • Dean • Donald • Dorota • F • g • Gao • h • Han • Hase • Hirst • Hyung • I • Ian • J • Jiali • John • Jonathan • Kapral • Kawai • Keli • Kim • L • LA • Lande • m • Patrick • Peters • Rate • Raymond • Reaction • Rex • S • Sebastien • Skodje • Smith • Swiatla • T • Theories • theory • TianShu • Trakhtenberg • Truhlar • Varandas • W • Wang • William • Wojcik • Y • Yan • yi • Yijing • Z • Zhang • Zhao
• ISBN-10: 1-84973-775-4 / 1849737754
• ISBN-13: 978-1-84973-775-3 / 9781849737753