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[资源] Cambridge2005年Molecular Reaction Dynamics

Preface page xi
Acknowledgments xiv
1 Understanding chemical reactions at the molecular level 1
1.1 What is molecular reaction dynamics? 2
1.2 An example: energy disposal in an exoergic chemical reaction 4
Appendix: Units 21
Problems 23
Notes 25
2 Molecular collisions 30
2.1 Molecules have a finite size 31
2.2 The approach motion of molecules 48
Problems 67
Notes 69
3 Introduction to reactive molecular collisions 73
3.1 The rate and cross-section of chemical reactions 73
3.A Appendix: Reaction rate under non-equilibrium conditions 81
3.2 Two-body microscopic dynamics of reactive collisions 83
3.B Appendix: Dynamics in strong laser fields – a curve-crossing
picture 99
Problems 101
Notes 106
4 Scattering as a probe of collision dynamics 109
4.1 Classical scattering of structureless particles 109
4.2 Elastic scattering as a probe of the interaction potential 119
4.3 Elements of quantal scattering theory 125
4.4 Angular distribution for reactive molecular collisions 137
Problems 144
Notes 146
vii
viii Contents
5 Introduction to polyatomic dynamics 148
5.1 Potential energy functions and chemical reactions 150
5.2 The classical trajectory approach to reaction dynamics 170
5.A Appendix: Monte Carlo sampling 176
5.3 Energy and dynamics of the chemical change 179
5.B Appendix: Mass-weighted coordinate systems 190
Problems 193
Notes 196
6 Structural considerations in the calculation of reaction rates 201
6.1 Transition state theory: the rate of barrier crossing 202
6.A Appendix: Density of states and partition functions 213
6.2 RRKM theory and the rate of unimolecular reactions 215
6.3 Resolving final states and populations 230
6.B Appendix: The quantitative representation of flux contour maps 236
6.4 Characterization of energy disposal and energy requirements of
chemical reactions 239
Problems 253
Notes 257
7 Photoselective chemistry: access to the transition state region 264
7.A Appendix: The picket fence model 275
7.1 Laser photoexcitation and photodetection of diatomic molecules 278
7.2 Photodissociation dynamics 287
7.3 Bimolecular spectroscopy 310
7.4 Quantum control 320
Problems 324
Notes 328
8 Chemistry in real time 334
8.1 Watching the breaking and making of chemical bonds 337
8.2 Chemical transformations 343
8.3 Control of chemical reactions with ultrashort pulses 348
Problems 352
Notes 353
9 State-changing collisions: molecular energy transfer 356
9.1 Vibrational energy transfer 363
9.2 Understanding the essentials of energy transfer 371
9.3 Electronic energy transfer 377
Problems 386
Notes 391
Contents ix
10 Stereodynamics 394
10.1 Controlling reagent approach geometry 395
10.2 Analyzing product polarization 402
10.3 Vector correlations 419
Problems 423
Notes 425
11 Dynamics in the condensed phase 427
11.1 Solvation 430
11.2 Barrier-crossing dynamics 451
11.3 Interfaces 459
11.4 Understanding chemical reactivity in solution 464
Problems 469
Notes 472
12 Dynamics of gas–surface interactions and reactions 475
12.1 Surface scattering 477
12.2 Dynamics on surfaces 482
12.3 Chaos and pattern formation: spatiotemporal aspects
of surface reactivity 491
Problems 495
Notes 498
Bibliography 500
Index 543

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附件 1 : Molecular_Reaction_Dynamics_-_Raphael_D._Levine_-_(_Cambridge_University_Press_-_2005_-_pp.570).pdf

2015-02-28 10:33:18, 5.71 M