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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PDF|Epub|txt|kindle电子书版本网盘下载
- 张雷，罗平亚著 著
- 出版社： 成都：四川大学出版社
- ISBN：9787561457702
- 出版时间：2012
- 标注页数：263页
- 文件大小：18MB
- 文件页数：273页
- 主题词：多原子分子－化学动力学－研究－英文
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图书目录
Introduction1
Bibliography1
Part Ⅰ Theoretical Framework10
Chapter 1 Potential Energy Surfaces10
1.1 Born-Oppenheimer approximation12
1.1.1 The total Hamiltonian12
1.1.2 Adiabatic representation12
1.1.3 Diabatic representation14
1.1.4 Diabatic-to-Adiabatic transformation16
1.1.5 Two-State model17
1.2 The solution of the electronic problem18
1.3 Ab initio potential energy surfaces21
1.3.1 Correlation energy partitioning23
1.3.2 Semiempirical correction of ab initio energies24
1.4 Semiempirical global potential energy surfaces26
1.4.1 Diatomics-in-molecules theory26
1.4.2 The double many-body expansion method28
1.4.3 Energy-switching scheme for spectroscopically accurate functions31
Bibliography32
Chapter 2 Reaction Dynamics37
2.1 Classical scattering42
2.1.1 Molecule collision theory42
2.1.2 Statistical averaging46
2.2 The quasiclassical trajectory method47
2.2.1 Classical Hamiltonian mechanics47
2.2.2 Coordinate systems and transformations50
2.2.3 Selection of initial states52
2.2.4 Integration of the equations of motion58
2.2.5 Analysis of final states59
2.2.6 Treatment of the zero-point energy problem60
2.3 Quantum reaction dynamics:a synopsis62
2.3.1 The interaction picture63
2.3.2 Time-dependent approaches64
2.3.3 Time-independent approaches66
2.3.4 Reduced dimensionality approaches69
Bibliography71
Part Ⅱ Case Studies80
Chapter 3 Dynamics of the OH(v)+O3(Ev)Atmospheric Reaction80
Test Studies on the Potential Energy Surface and Rate Constant for the OH+O3 Atmospheric Reaction81
Dynamics of the OH(v=1,2,4)+O3 Atmospheric Reaction96
OH(v)+O3:Does Chemical Reaction Dominate over Non-reactive Quenching?116
Dynamics Study of the OH+O3 Atmospheric Reaction with Both Reactants Vibrationally Excited131
Vibrational Relaxation of Highly Vibrationally Excited O3 in Collisions with OH149
Dynamics Study of the Atmospheric Reaction Involving Vibrationally Excited O3 with OH165
Chapter 4 Dynamics of the O2(v)+HO2(Ev),and HO2+O3 Atmospheric Reaction187
Dynamics Study of the O2(v)+HO2 Atmospheric Reaction188
Dynamics of the O2+HO2 Atmospheric Reaction with Both Reactants Vibrationally Excited212
Vibrational Relaxation of Highly Excited HO2 in Collisions with O2229
Dynamics of HO2+O3 Reaction Using a Test DMBE Potential Energy Surface:Does It Occur via Oxygen or Hydrogen Atom Abstraction246