Theory of molecular collisions /
Almost 100 years have passed since Trautz and Lewis put forward their collision theory of molecular processes. Today, knowledge of molecular collisions forms a key part of predicting and understanding chemical reactions. This book begins by setting out the classical and quantum theories of atom-atom...
| Main Authors: | , |
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| Format: | eBook |
| Language: | English |
| Language Notes: | English. |
| Published: |
[Cambridge] :
Royal Society of Chemistry,
2015.
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| Series: | RSC theoretical and computational chemistry series ;
7. |
| Subjects: | |
| Online Access: | Connect to the full text of this electronic book |
Table of Contents:
- Cover ; Theory of Molecular Collisions; Preface ; Contents ; Chapter 1 Scattering Experiments and Classical Theory of Atom-Atom Scattering; Crossed Atomic and Molecular Beams; Classical Theory of Atom-Atom Elastic Scattering; Hard Sphere Collisions; Scattering Under the Influence of a Potential; Singularities of a Differential Scattering Cross Section; The Laboratory and the Center-of-Mass Reference Frames: Newton Diagrams; References; Chapter 2 Quantum Theory of Atom-Atom Elastic Scattering; The Wave Picture of the Scattering Process; The Phase Shift; Partial Wave Expansion.
- Chebyshev Expansion of the Time Evolution OperatorSetting Up the Initial Wavepacket; Absorbing the Wavepacket at the Edge of the Grid; The Scattering Equations and Calculation of the Cross Sections; An Example: HD + OH H2 O + D ReactiveDifferential Cross Section; References; Chapter 8 The Real Wavepacket Method and Time-Independent Wavepackets; Iterative Time Propagation; Scaling and Mapping the Hamiltonian Operator; Absorbing the Wavepacket; Calculating the S Matrix; Applications; O(1D)+H2 OH+H: ConicalIntersections and ElectronicallyNon-Adiabatic Transitions.
- Conservation of Particle Flux, Symmetryand Unitarity of S MatrixThe Integral Cross Sections; Body-Fixed Formulation and Helicities; References; Chapter 4 Inelastic Scattering: Exact and Approximate Solutions; Solving the Close-Coupling Equations; Piecewise Analytic Solutions Method; Log-Derivative Method; Comparison of Theory and Experiment; Approximate Methods; Neglect of Coupling; Born and Distorted Wave Approximations; References; Chapter 5 Rate Constants, Cross Sections and Reactive Scattering; Cross Sections and Rates of Chemical Reactions; Detailed Balance.
- Determination of Detailed Rate ConstantsMeasurement of Differential Reactive Cross Sections; The Alkali Age; The Modern Age-Universal Detectors; References; Chapter 6 Time-Independent Quantum Theory of Reactive Scattering ; Potential Energy Surfaces; Hyperspherical Coordinates; The Wavefunction, S Matrix and Cross Sections; Exact Reactive Scattering Calculationsfor Atom-Diatom Reactions; H + H2 Reactive Scattering; F + HDHF + D Reactive Scattering; References; Chapter 7 Wavepackets and Time-Dependent Quantum Theory of Reactive Scattering; Solving the Time-Dependent Schrödinger Equation.
- Scattering of Identical ParticlesThe S and T Matrices; Quasi-Bound States and the Lifetime Matrix; Illustrative Examples: Ne+Ne and Ar++ArScattering; Differential and Integral Cross Sections; Shape Resonances; Exchange Symmetry; Extraction of Interaction Potentials from Crossed Beam Experiments; Low Energy Scattering and the Scattering Length; References; Chapter 3 Inelastic Scattering: Basic Theory; Atom-Diatom Collisions; Space-Fixed Formulation; The Total Angular Momentum; The Coupled Equations; The S and T Matrices and Differential Cross Sections.