多原子复杂体系反应动力学的理论与应用研究

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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《多原子复杂体系反应动力学的理论与应用研究（英文版）》作为地球大气层的重要组成部分，臭氧（03）分子对地球上的生态环境有非常重要的保护作用。系统地了解其特性，进而建立大气中臭氧的反应机理及动力学模型是世界各国重点关注的问题之一（在国家重点基础研究发展计划中，已将研究大气平流层动力-物理-化学过程与变化趋势及臭氧层变化与平流层环境预测列为2009年度重要支持方向）。该动力学模型的建立涉及大气中大量的多原子碰撞反应。其中两个代表性的反应系列就是大气平流层中臭氧消耗的HOx。