Theories of Molecular Reaction Dynamics The Microscopic Foundation of Chemical Kinetics
by Henriksen, Niels E.; Hansen, Flemming Y.Edition: 1st
Format: Hardcover
Pub. Date: 2008-04-07
Publisher(s): Oxford University Press
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Summary
This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemicalreactions. The style is highly systematic with attention to basic concepts and clarity of presentation.Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailedpresentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemicalproblems.
Author Biography
Niels Engholm Henriksen is an Associate Professor in the Department of Chemistry at Technical University of Denmark.
Flemming Yssing Hansen is an Associate Professor in the Department of Chemistry at Technical University of Denmark.
Table of Contents
| Introduction | p. 1 |
| Nuclear dynamics: the Schrodinger equation | p. 5 |
| Thermal equilibrium: the Boltzmann distribution | p. 11 |
| Further reading/references | p. 14 |
| Problems | p. 14 |
| Gas-Phase Dynamics | |
| From microscopic to macroscopic descriptions | p. 19 |
| Cross-sections and rate constants | p. 20 |
| Thermal equilibrium | p. 26 |
| Further reading/references | p. 32 |
| Problems | p. 32 |
| Potential energy surfaces | p. 35 |
| The general topology of potential energy surfaces | p. 36 |
| Molecular electronic energies, analytical results | p. 41 |
| Further reading/references | p. 49 |
| Problems | p. 50 |
| Bimolecular reactions, dynamics of collisions | p. 52 |
| Quasi-classical dynamics | p. 52 |
| Quantum dynamics | p. 87 |
| Further reading/references | p. 104 |
| Problems | p. 105 |
| Rate constants, reactive flux | p. 109 |
| Classical dynamics | p. 111 |
| Quantum dynamics | p. 129 |
| Further reading/references | p. 138 |
| Bimolecular reactions, transition-state theory | p. 139 |
| Standard derivation | p. 142 |
| A dynamical correction factor | p. 145 |
| Systematic derivation | p. 149 |
| Quantum mechanical corrections | p. 151 |
| Applications of transition-state theory | p. 155 |
| Thermodynamic formulation | p. 161 |
| Further reading/references | p. 164 |
| Problems | p. 164 |
| Unimolecular reactions | p. 169 |
| True and apparent unimolecular reactions | p. 170 |
| Dynamical theories | p. 176 |
| Statistical theories | p. 184 |
| Collisional activation and reaction | p. 197 |
| Detection and control of chemical dynamics | p. 199 |
| Further reading/references | p. 206 |
| Problems | p. 207 |
| Microscopic interpretation of Arrhenius parameters | p. 211 |
| The pre-exponential factor | p. 212 |
| The activation energy | p. 213 |
| Problems | p. 220 |
| Condensed-Phase Dynamics | |
| Introduction to condensed-phase dynamics | p. 223 |
| Solvation, the Onsager model | p. 225 |
| Diffusion and bimolecular reactions | p. 229 |
| Further reading/references | p. 239 |
| Problems | p. 240 |
| Static solvent effects, transition-state theory | p. 241 |
| An introduction to the potential of mean force | p. 242 |
| Transition-state theory and the potential of mean force | p. 245 |
| Further reading/references | p. 261 |
| Dynamic solvent effects, Kramers theory | p. 262 |
| Brownian motion, the Langevin equation | p. 265 |
| Kramers theory for the rate constant | p. 268 |
| Beyond Kramers, Grote-Hynes theory and MD | p. 275 |
| Further reading/references | p. 286 |
| Problems | p. 287 |
| Appendices | |
| Statistical mechanics | p. 291 |
| A system of non-interacting molecules | p. 292 |
| Classical statistical mechanics | p. 297 |
| Further reading/references | p. 303 |
| Microscopic reversibility and detailed balance | p. 304 |
| Microscopic reversibility | p. 304 |
| Detailed balance | p. 310 |
| Further reading/references | p. 312 |
| Cross-sections in various frames | p. 313 |
| Elastic and inelastic scattering of two molecules | p. 314 |
| Reactive scattering between two molecules | p. 324 |
| Classical mechanics, coordinate transformations | p. 329 |
| Diagonalization of the internal kinetic energy | p. 329 |
| Further reading/references | p. 336 |
| Small-amplitude vibrations, normal-mode coordinates | p. 337 |
| Diagonalization of the potential energy | p. 337 |
| Transformation of the kinetic energy | p. 339 |
| Transformation of phase-space volumes | p. 340 |
| Further reading/references | p. 342 |
| Quantum mechanics | p. 343 |
| Basic axioms of quantum mechanics | p. 343 |
| Application of the axioms-examples | p. 346 |
| The flux operator | p. 351 |
| Time-correlation function of the flux operator | p. 355 |
| Further reading/references | p. 359 |
| An integral | p. 360 |
| Dynamics of random processes | p. 363 |
| The Fokker-Planck equation | p. 365 |
| The Chandrasekhar equation | p. 369 |
| Further reading/references | p. 371 |
| Multidimensional integrals, Monte Carlo method | p. 372 |
| Random sampling and importance sampling | p. 373 |
| Further reading/references | p. 375 |
| Index | p. 376 |
| Table of Contents provided by Ingram. All Rights Reserved. |
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