Selected Topics of the Theory of Chemical Elementary Processes

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.

Inhalt
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).- 2.3. Scattering Channels.- 2.4. Classification of Elementary Processes. Microscopic Mechanism.- 3. Dynamics of Atomic and Molecular Collisions: Electronically Adiabatic Processes.- 3.1. Classical Approach.- 3.2. Elements of Quantum-Mechanical Methods.- 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.- Appendix: Transformation of the Hamiltonian to Center-of-Mass and Relative Coordinates.- Literature.

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