Tutorials in Molecular Reaction Dynamics / Mark Brouard, Claire Vallance.

Format:

Book

Author/Creator:

Brouard, M. (Mark), author.

Vallance, Claire, author.

Language:

English

Subjects (All):

Reaction mechanisms (Chemistry).

Physical Description:

1 online resource (671 pages)

Place of Publication:

Cambridge : Royal Society of Chemistry, 2023.

Summary:

Written by internationally recognised researchers this easy to use textbook on molecular reaction dynamics has the young scientist in mind.

Contents:

Intro

Title

Copyright

Contents

List of Study Boxes

Acknowledgements

Biographies

Chapter 1 Introduction

1.1 Introduction

1.2 Cross Sections and Rate Constants

1.2.1 The Impact Parameter and Orbital Angular Momentum

1.2.2 Opacity Functions and Cross Sections

1.2.3 Differential Cross Sections and Angular Distributions

1.2.4 State-to-state Cross Sections and Rate Constants

1.2.5 Thermal Rate Constants

1.3 Experimental Considerations

1.3.1 Single-collision Conditions

1.3.2 Crossed Molecular Beams 1.3.3 Motion in the Laboratory and Centre-of-mass Frames

1.3.4 Pump-probe Experiments

1.4 Guiding Principles in Dynamical Studies

1.4.1 The Born-Oppenheimer Approximation and Potential Energy Surfaces

1.4.2 Energy and Momentum Conservation and Kinematics

1.4.3 Effective Potentials and Centrifugal Barriers

1.4.4 Statistical versus Non-statistical Reactions

1.4.5 Transition States and Transition State Spectroscopy

1.5 Summary

1.6 Problems

Chapter 2 Potential Energy Surfaces: the Forces of Chemistry

2.1 Introduction

2.2 The Born-Oppenheimer Approximation 2.2.1 Dynamics

2.3 Coordinates

2.4 Methods to Calculate the Energy

2.5 Simple Examples

2.5.1 Diatomic Molecule

2.5.2 Constrained Triatomic

2.6 Polyatomic PESs

2.7 Methods for Constructing PESs

2.7.1 Functional Form Fitting

2.7.2 Interpolation

2.8 Outlook

2.9 Problems

Chapter 3 Scattering Theory: Predicting the Outcome of Chemical Events

3.1 Introduction

3.2 Classical Mechanics

3.2.1 Newton's Laws and Conservation Laws

3.2.2 Lagrangian & Hamiltonian Mechanics

3.2.3 Example: Scattering in a Central Potential

3.3 Quantum Scattering 3.3.1 Preamble

3.3.2 Fundamental Theory

3.3.3 Overview of Methods

3.3.4 Time-independent Methods

3.3.5 Time-dependent Methods

3.3.6 Approximation Methods

3.3.7 Case study: H+O2

3.4 Outlook

3.5 Problems

Chapter 4 Processes Involving Multiple Potential Energy Surfaces

4.1 Introduction

4.2 Breakdown of the Born-Oppenheimer Approximation

4.2.1 Non-adiabatic Couplings between Adiabatic PESs

4.2.2 Diabatic and Adiabatic Representations of the Coupled PESs

4.2.3 The Landau-Zener Model for Non-Adiabatic Dynamics 4.2.4 A Case Study in Non-Adiabatic Dynamics

The Ultraviolet Photodissociation of HCl

4.2.5 Multi-dimensional PESs and Conical Intersections

4.2.6 Vibronic, Coriolis and Spin-orbit Couplings between PESs

4.3 Experimental Probes of Non-Adiabatic Reactivity and Dynamics

4.4 Outlook

4.5 Problems

Chapter 5 Elastic and Inelastic Scattering: Energy Transfer in Collisions

5.1 Introduction

5.2 Modelling Energy Transfer Processes

5.2.1 Vibration to Translation Energy Transfer

5.2.2 Dynamics of a Single Hard Sphere Collision.

Notes:

Description based on publisher supplied metadata and other sources.

ISBN:

1-83916-873-0