Selected Topics of the Theory of Chemical Elementary Processes

ISBN-13: 9783540087687 / Angielski / Miękka / 1978 / 176 str.

E.E. Nikitin;L. Zulicke

Opis

Introduction 1 1. 2. Basic Concepts and Phenomenological Description 6 2.1. Separation of the Center-of-Mass Motion 8 2.2. Separation of Electronic and Nuclear Motions. Interaction Potentials (Potential-Energy Surfaces) 11 2.2.1. Heuristic Considerations 11 2.2.2. Born-Oppenheimer Separation. Adiabatic Approximation, 16 Present State of Potential-Energy-Burface 2.2.3. Calculations 23 2.3. Scattering Channels 6 2.4. Classification of Elementary Processes. Microscopic Mechanism 27 D.ynamics of Atomic and Molecular Collisions: 3. Electronically Adiabatic Processes 32 Classical Approach 3.1. 33 Some Arguments for the Reliability of the Classical Approach 33 Atom-Atom Collisions. Elastic Scattering 34 Quasiclassical Treatment of Elementary Processes in Triatomic Systems: Inelastic and Reactive Scattering 44 IV Examples of Results of Trajectory Calculations 59 3.1.4. 64 Elements of Quantum-Mechanical Methods 3.2. Correspondence of Classical and Quantum- 3.2.1. 64 Mechanical Theories Time-Dependent Scattering Theory 71 3.2.2. Stationary Scattering Theory 77 3.2.3. One-Dimensional Scattering 78 3.2.3.1 - Three-Dimensional Elastic Scattering 83 3.2.3.2. Rearrangement Scattering (Reactions) 85 3.2.3.3. Examples of Quantum-Mechanical Calculations 3.2.4.

Spis treści

1. Introduction.- 2. Basic Concepts and Phenomenological Description.- 2.1. Separation of the Center-of-Mass Motion.- 2.2. Separation of Electronic and Nuclear Motions. Interaction Potentials (Potential-Energy Surfaces).- 2.2.1. Heuristic Considerations.- 2.2.2. Born-Oppenheimer Separation. Adiabatic Approximation.- 2.2.3. Present State of Potential-Energy-Surface Calculations.- 2.3. Scattering Channels.- 2.4. Classification of Elementary Processes. Microscopic Mechanism.- 3. Dynamics of Atomic and Molecular Collisions: Electronically Adiabatic Processes.- 3.1. Classical Approach.- 3.1.1. Some Arguments for the Reliability of the Classical Approach.- 3.1.2. Atom-Atom Collisions. Elastic Scattering.- 3.1.3 Quasiclassical Treatment of Elementary Processes in Triatomic Systems: Inelastic and Eeactive Scattering.- 3.1.4. Examples of Results of Trajectory Calculations.- 3.2. Elements of Quantum-Mechanical Methods.- 3.2.1. Correspondence of Classical and Quantum-Mechanical Theories.- 3.2.2. Time-Dependent Scattering Theory.- 3.2.3. Stationary Scattering Theory.- 3.2.3.1. One-Dimensional Scattering.- 3.2.3.2. Three-Dimensional Elastic Scattering.- 3.2.3.3. Rearrangement Scattering (Reactions).- 3.2.4. Examples of Quantum-Mechanical Calculations of Reactive Elementary Processes.- 4. Classical-Limit and Semiclassical Approaches to the Calculation of Molecular Collisional Transition Probabilities.- 4.1. Classical S-Matrix Method.- 4.2. The Semiclassical Approach.- 4.3. Calculation of Transition Probabilities Using the Correspondence Principle.- 5. Theory of Non-Adiabatic Transitions in Atomic and Molecular Collision Processes.- 5.1. Crossing and Pseudo-Crossing of Potential-Energy Surfaces.- 5.2. Non-Adiabatic Coupling and Selection Rules.- 5.3. The Two-State Problem in Adiabatic and Diabatic Representations.- 5.4. The Landau-Zener Model.- 5.4.1. Non-Adiabatic Transitions between Electronic Terms of Different Symmetry.- 5.4.2. Non-Adiabatic Transitions between Electronic Terms of the Same Symmetry.- 5.4.3. The Surface-Hopping Trajectory Method.- Appendix: Transformation of the Hamiltonian to Center-of-Mass and Relative Coordinates.- Literature.