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量子化学 Quantum Chemistry and spectroscopy Thomas Engel著
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电子档PDF ，希望对大家有用。 目录From Classical to Quantum Mechanics 1 1.1 Why Study Quantum Mechanics? 1 1.2 Quantum Mechanics Arose out of the Interplay of Experiments and Theory 2 1.3 Blackbody Radiation 3 1.4 The Photoelectric Effect 4 1.5 Particles Exhibit Wave-Like Behavior 6 1.6 Diffraction by a Double Slit 8 1.7 Atomic Spectra and the Bohr Model of the Hydrogen Atom 11 2 The Schrödinger Equation 17 2.1 What Determines If a System Needs to Be Described Using Quantum Mechanics? 17 2.2 Classical Waves and the Nondispersive Wave Equation 21 2.3 Waves Are Conveniently Represented as Complex Functions 25 2.4 Quantum Mechanical Waves and the Schrödinger Equation 26 2.5 Solving the Schrödinger Equation: Operators, Observables, Eigenfunctions, and Eigenvalues 28 2.6 The Eigenfunctions of a Quantum Mechanical Operator Are Orthogonal 30 2.7 The Eigenfunctions of a Quantum Mechanical Operator Form a Complete Set 32 2.8 Summing Up the New Concepts 34 3 The Quantum Mechanical Postulates 39 3.1 The Physical Meaning Associated with the Wave Function Is Probability 40 3.2 Every Observable Has a Corresponding Operator 41 3.3 The Result of an Individual Measurement 42 3.4 The Expectation Value 42 3.5 The Evolution in Time of a Quantum Mechanical System 46 3.6 Do Superposition Wave Functions Really Exist? 46 4 Using Quantum Mechanics on Simple Systems 51 4.1 The Free Particle 51 4.2 The Particle in a One-Dimensional Box 53 4.3 Two- and Three-Dimensional Boxes 57 4.4 Using the Postulates to Understand the Particle in the Box and Vice Versa 58 5 The Particle in the Box and the Real World 69 5.1 The Particle in the Finite Depth Box 69 5.2 Differences in Overlap between Core and Valence Electrons 70 5.3 Pi Electrons in Conjugated Molecules Can Be Treated as Moving Freely in a Box 71 5.4 Why Does Sodium Conduct Electricity and Why Is Diamond an Insulator? 72 5.5 Traveling Waves and Potential Energy Barriers 73 5.6 Tunneling through a Barrier 75 5.7 The Scanning Tunneling Microscope and the Atomic Force Microscope 77 5.8 Tunneling in Chemical Reactions 82 5.9 (Supplemental) Quantum Wells and Quantum Dots 83 6 Commuting and Noncommuting Operators and the Surprising Consequences of Entanglement 91 6.1 Commutation Relations 91 6.2 The Stern–Gerlach Experiment 93 6.3 The Heisenberg Uncertainty Principle 96 6.4 (Supplemental) The Heisenberg Uncertainty Principle Expressed in Terms of Standard Deviations 100 6.5 (Supplemental) A Thought Experiment Using a Particle in a Three-Dimensional Box 102 6.6 (Supplemental) Entangled States, Teleportation, and Quantum Computers 104 7 A Quantum Mechanical Model for the Vibration and Rotation of Molecules 113 7.1 The Classical Harmonic Oscillator 113 7.2 Angular Motion and the Classical Rigid Rotor 117 7.3 The Quantum Mechanical Harmonic Oscillator 119 7.4 Quantum Mechanical Rotation in Two Dimensions 124 7.5 Quantum Mechanical Rotation in Three Dimensions 127 7.6 The Quantization of Angular Momentum 129 7.7 The Spherical Harmonic Functions 131 7.8 Spatial Quantization 133 8 The Vibrational and Rotational Spectroscopy of Diatomic Molecules 139 8.1 An Introduction to Spectroscopy 139 8.2 Absorption, Spontaneous Emission, and Stimulated Emission 141 8.3 An Introduction to Vibrational Spectroscopy 143 8.4 The Origin of Selection Rules 146 8.5 Infrared Absorption Spectroscopy 148 8.6 Rotational Spectroscopy 151 8.7 (Supplemental) Fourier Transform Infrared Spectroscopy 157 8.8 (Supplemental) Raman Spectroscopy 159 8.9 (Supplemental) How Does the Transition Rate between States Depend on Frequency? 161 9 The Hydrogen Atom 173 9.1 Formulating the Schrödinger Equation 173 9.2 Solving the Schrödinger Equation for the Hydrogen Atom 174 9.3 Eigenvalues and Eigenfunctions for the Total Energy 175 9.4 The Hydrogen Atom Orbitals 181 9.5 The Radial Probability Distribution Function 183 9.6 The Validity of the Shell Model of an Atom 187 vi CONTENTS 10 Many-Electron Atoms 191 10.1 Helium: The Smallest Many-Electron Atom 191 10.2 Introducing Electron Spin 193 10.3 Wave Functions Must Reflect the Indistinguishability of Electrons 194 10.4 Using the Variational Method to Solve the Schrödinger Equation 198 10.5 The Hartree–Fock Self-Consistent Field Method 199 10.6 Understanding Trends in the Periodic Table from Hartree–Fock Calculations 207 11 Quantum States for Many-Electron Atoms and Atomic Spectroscopy 215 11.1 Good Quantum Numbers, Terms, Levels, and States 215 11.2 The Energy of a Configuration Depends on Both Orbital and Spin Angular Momentum 217 11.3 Spin-Orbit Coupling Breaks Up a Term into Levels 224 11.4 The Essentials of Atomic Spectroscopy 225 11.5 Analytical Techniques Based on Atomic Spectroscopy 227 11.6 The Doppler Effect 230 11.7 The Helium-Neon Laser 231 11.8 Laser Isotope Separation 234 11.9 Auger Electron and X-Ray Photoelectron Spectroscopies 235 11.10 Selective Chemistry of Excited States: O(3P) and O(1D) 238 11.11 (Supplemental) Configurations with Paired and Unpaired Electron Spins Differ in Energy 239 12 The Chemical Bond in Diatomic Molecules 245 12.1 Generating Molecular Orbitals from Atomic Orbitals 245 12.2 The Simplest One-Electron Molecule: 249 12.3 The Energy Corresponding to the Molecular Wave Functions and 251 12.4 A Closer Look at the Molecular Wave Functions cg and cu 254 12.5 Homonuclear Diatomic Molecules 256 12.6 The Electronic Structure of Many-Electron Molecules 260 12.7 Bond Order, Bond Energy, and Bond Length 263 12.8 Heteronuclear Diatomic Molecules 265 12.9 The Molecular Electrostatic Potential 268 13 Molecular Structure and Energy Levels for Polyatomic Molecules 275 13.1 Lewis Structures and the VSEPR Model 275 13.2 Describing Localized Bonds Using Hybridization for Methane, Ethene, and Ethyne 278 13.3 Constructing Hybrid Orbitals for Nonequivalent Ligands 281 13.4 Using Hybridization to Describe Chemical Bonding 284 13.5 Predicting Molecular Structure Using Qualitative Molecular Orbital Theory 286 13.6 How Different Are Localized and Delocalized Bonding Models? 289 13.7 Molecular Structure and Energy Levels from Computational Chemistry 292 13.8 Qualitative Molecular Orbital Theory for Conjugated and Aromatic Molecules: The Hückel Mode 294 13.9 From Molecules to Solids 300 13.10 Making Semiconductors Conductive at Room Temperature 301 14 Electronic Spectroscopy 309 14.1 The Energy of Electronic Transitions 309 14.2 Molecular Term Symbols 310 14.3 Transitions between Electronic States of Diatomic Molecules 313 14.4 The Vibrational Fine Structure of Electronic Transitions in Diatomic Molecules 314 14.5 UV-Visible Light Absorption in Polyatomic Molecules 316 14.6 Transitions among the Ground and Excited States 318 14.7 Singlet–Singlet Transitions: Absorption and Fluorescence 319 14.8 Intersystem Crossing and Phosphorescence 321 14.9 Fluorescence Spectroscopy and Analytical Chemistry 322 14.10 Ultraviolet Photoelectron Spectroscopy 323 14.11 Single Molecule Spectroscopy 325 14.12 Fluorescent Resonance Energy Transfer (FRET) 327 14.13 Linear and Circular Dichroism 331 14.14 Assigning and to Terms of Diatomic Molecules 333 15 Computational Chemistry 339 15.1 The Promise of Computational Chemistry 339 15.2 Potential Energy Surfaces 340 15.3 Hartree–Fock Molecular Orbital Theory: A Direct Descendant of the Schrödinger Equation 344 15.4 Properties of Limiting Hartree–Fock Models 346 15.5 Theoretical Models and Theoretical Model Chemistry 351 15.6 Moving Beyond Hartree–Fock Theory 352 15.7 Gaussian Basis Sets 357 15.8 Selection of a Theoretical Model 360 15.9 Graphical Models 374 15.10 Conclusion 382 16 Molecular Symmetry 395 16.1 Symmetry Elements, Symmetry Operations, and Point Groups 395 16.2 Assigning Molecules to Point Groups 397 16.3 The H2O Molecule and the C2v Point Group 399 16.4 Representations of Symmetry Operators, Bases for Representations, and the Character Table 404 16.5 The Dimension of a Representation 406 16.6 Using the C2v Representations to Construct Molecular Orbitals for H2O 410 16.7 The Symmetries of the Normal Modes of Vibration of Molecules 412 16.8 Selection Rules and Infrared versus Raman Activity 416 16.9 (Supplemental) Using the Projection Operator Method to Generate MOs That Are Bases for Irreducible Representations 417 17 Nuclear Magnetic Resonance Spectroscopy 423 17.1 Intrinsic Nuclear Angular Momentum and Magnetic Moment 423 17.2 The Energy of Nuclei of Nonzero Nuclear Spin in a Magnetic Field 425 17.3 The Chemical Shift for an Isolated Atom 427 17.4 The Chemical Shift for an Atom Embedded in a Molecule 428 17.5 Electronegativity of Neighboring Groups and Chemical Shifts 429 17.6 Magnetic Fields of Neighboring Groups and Chemical Shifts 430 17.7 Multiplet Splitting of NMR Peaks Arises through Spin–Spin Coupling 431 17.8 Multiplet Splitting When More Than Two Spins Interact 436 17.9 Peak Widths in NMR Spectroscopy 438 17.10 Solid-State NMR 440 17.11 NMR Imaging 440 17.12 (Supplemental)The NMR Experiment in the Laboratory and Rotating Frames 442 17.13 (Supplemental) Fourier Transform NMR Spectroscopy 444 17.14 (Supplemental) Two-Dimensional NMR 448 APPENDIX A Math Supplement 455 APPENDIX B Point Group Character Tables 477 APPENDIX C Answers to Selected End-of-Chapter Problems 485 CREDITS 489 INDEX 491 [ Last edited by 冰点降温 on 2017-1-14 at 09:06 ] |
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