Theory of molecular collisions / Gabriel G. Balint-Kurti and Alexander P. Palov.

Format:

Book

Author/Creator:

Balint-Kurti, Gabriel G., author.

Palov, Alexander P., author.

Series:

RSC theoretical and computational chemistry series ; 7.

RSC Theoretical and Computational Chemistry Series, 2041-3181 ; 7

Language:

English

Subjects (All):

Molecule-molecule collisions.

Molecular dynamics.

Physical Description:

1 online resource (295 p.)

Place of Publication:

Cambridge, England : Royal Society of Chemistry, 2015.

Language Note:

English

Summary:

Written for postgraduates and newcomers to the field, this book presents aspects of scattering processes and the experimental methods used to determine them. The quantum theory of elastic scattering and reactive scattetrng are also described.

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

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

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

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

N(4S)+CH(X2) CN+H: ReactionProceeding via a Deep Well

Notes:

Description based upon print version of record.

Includes bibliographical references at the end of each chapters and index.

Description based on print version record.

ISBN:

9781782620198

1782620192