Molecular collision dynamics

摘要: 1. Introduction.- References.- 2. Inelastic Vibrational and Rotational Quantum Collisions.- 2.1 General Computational Techniques.- 2.1.1 The Scattering Equations.- 2.1.2 Boundary Conditions.- 2.1.3 Asymptotic Approximations.- 2.2 A Higher-Order Coupled States Approximation.- 2.2.1 Phase in the Body Fixed Coordinate System.- 2.2.2 Correcting 3. Quasiclassical Trajectory Studies of State to Collisional Energy Transfer Polyatomic Molecules.- 3.1 Background.- 3.2 Semiclassical Vibration-Rotation Motions 3.2.1 Classical Molecular Hamiltonian.- 3.2.2 Rotational-Vibrational Partitioning.- 3.2.3 Eigenstates: Perturbation Theory.- 3.2.4 Eigenstates.- 3.3 Molecule 3.3.1 Initial 3.3.2 Final 3.3.3 Assignment States.- 3.4 Excitation He + SO2.- 3.4.1 Details Calculations.- 3.4.2 Results.- 3.5 Conclusion.- 4. Rainbows Atom-Diatom Scattering.- 4.1 4.1.1 Experiment.- 4.1.2 4.1.3 Outline.- 4.2 Review Isotropic Potential 4.3 Limit IOS 4.3.1 Basic Formulas.- 4.3.2 (4.14) for j = 0.- 4.3.3 Uniform 4.3.4 Qualitative Behavior Cross Sections.- 4.3.5 Relationship Other Work.- 4.4 Numerical Examples.- 4.4.1 Homonuclear Case.- 4.4.2 Heteronuclear 4.5 Recent Experiments Comparison with 4.5.1 State-Unresolved Experiments.- 4.5.2 State-Resolved 4.6 Approximate Analytical Expressions X(?,?),J(?,?) Rainbow Curve jR(?).- 4.6.1 Hard Shell 4.6.2 High 4.7 Conclusion Prognosis.- 5. Mechanical Treatment Electronic Transitions Atom-Molecule 5.1 Approach.- 5.1.1 Diabatic Representation.- 5.1.2 Adiabatic 5.1.3 Adiabatic-Diabatic Transformation.- 5.1.4 Transformation Three Dimensions.- 5.2 5.2.1 Reactive Systems.- (a) (H2 H)+ (b) (Ar H2)+ (c) Ba N2O (d) F H2 5.2.2 Nonreactive 5.3 Nonadiabatic Processes Among Curves.- 5.3.1 Reducing Surface Crossing Problem a Problem.- 5.3.2 Two-Curve Model.- 5.3.3 Multi-Curve Model Reactions.- Simplified Models.- 5.4 Strong Laser Fields.- 5.5 Summary Conclusions.- References.