Introduction
Bibliography
Part Ⅰ Theoretical Framework
Chapter 1 Potential Energy Surfaces
1.1 Born-Oppenheimer approximation
1.1.1 The total Hamiltonian
1.1.2 Adiabatic representation
1.1.3 Diabatic representation
1.1.4 Diabatic-to-Adiabatic transformation
1.1.5 Two-State model
1.2 The solution of the electronic problem
1.3 Abinitio potentialenergy surfaces
1.3.1 Correlation energy partitioning
1.3.2 Semiempirical correction of ab initio energies
1.4 Semiempirical global potential energy surfaces
1.4.1 Diatomics-in-molecules theory
1.4.2 The double many-body expansion method
1.4.3 Energy-switching scheme for spectroscopically accurate functions Bibliography
Chapter 2 Reaction Dynamics
2.1 Classical scattering
2.1.1 Molecule collision theory
2.1.2 Statistical averaging
2.2 The quasiclassical trajectory method
2.2.1 Classical Hamiltonian mechanics
2.2.2 Coordinate systems and transformations
2.2.3 Selection of initial states
2.2.4 Integration of the equations of motion
2.2.5 Analysis of finalstates
2.2.6 Treatment of the zero-point energy problem
2.3 Quantum reaction dynamics: a synopsis
2.3.1 Theinteraction picture
2.3.2 Time-dependent approaches
2.3.3 Time-independent approaches
2.3.4 Reduced dimensionality approaches Bibliography
Part Ⅱ Case Studies
Chapter 3 Dynamics of the OH（v）＋O3（Eu） Atmospheric Reaction
Test Studies on the Potential Energy Surface and Rate C,onstant for the OH+O3 Atmospheric Reaction
Dynamics of the OH（v=l.2.4）+03 Atmospheric Reaction
OH（v）+03 : Does Chemical Reaction Dominate over Non-reactive Quenchings？
Dynamics Study of the OH-I-03 Atmospheric Reaction with Both Reactants Vibrationally Excited
Vibrational Relaxation of Highly Vibrationally Excited 03 in Collisions with OH
Dynamics Study of the Atmospheric Reaction Involving Vibrationally Excited 03with OH
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