量子化学 Quantum Chemistry and spectroscopy Thomas Engel著？电子档PDF，希望对大家有用。目录From Classical to QuantumMechanics 11.1 Why Study Quantum Mechanics? 11.2 Quantum Mechanics Arose out of the Interplay ofExperiments and Theory 21.3 Blackbody Radiation 31.4 The Photoelectric Effect 41.5 Particles Exhibit Wave-Like Behavior 61.6 Diffraction by a Double Slit 81.7 Atomic Spectra and the Bohr Model of theHydrogen Atom 112 The Schr?dinger Equation 172.1 What Determines If a System Needs to BeDescribed Using Quantum Mechanics? 172.2 Classical Waves and the Nondispersive WaveEquation 212.3 Waves Are Conveniently Represented asComplex Functions 252.4 Quantum Mechanical Waves and the Schr?dingerEquation 262.5 Solving the Schr?dinger Equation: Operators,Observables, Eigenfunctions, and Eigenvalues 282.6 The Eigenfunctions of a Quantum MechanicalOperator Are Orthogonal 302.7 The Eigenfunctions of a Quantum MechanicalOperator Form a Complete Set 322.8 Summing Up the New Concepts 343 The Quantum MechanicalPostulates 393.1 The Physical Meaning Associated with the WaveFunction Is Probability 403.2 Every Observable Has a CorrespondingOperator 413.3 The Result of an Individual Measurement 423.4 The Expectation Value 423.5 The Evolution in Time of a QuantumMechanical System 463.6 Do Superposition Wave Functions Really Exist? 464 Using Quantum Mechanics onSimple Systems 514.1 The Free Particle 514.2 The Particle in a One-Dimensional Box 534.3 Two- and Three-Dimensional Boxes 574.4 Using the Postulates to Understand the Particle inthe Box and Vice Versa 585 The Particle in the Box and theReal World 695.1 The Particle in the Finite Depth Box 695.2 Differences in Overlap between Core and ValenceElectrons 705.3 Pi Electrons in Conjugated Molecules Can BeTreated as Moving Freely in a Box 715.4 Why Does Sodium Conduct Electricity and WhyIs Diamond an Insulator? 725.5 Traveling Waves and Potential Energy Barriers 735.6 Tunneling through a Barrier 755.7 The Scanning Tunneling Microscope and theAtomic Force Microscope 775.8 Tunneling in Chemical Reactions 825.9 (Supplemental) Quantum Wells andQuantum Dots 836 Commuting and NoncommutingOperators and the SurprisingConsequences of Entanglement 916.1 Commutation Relations 916.2 The Stern–Gerlach Experiment 936.3 The Heisenberg Uncertainty Principle 966.4 (Supplemental) The Heisenberg UncertaintyPrinciple Expressed in Terms of StandardDeviations 1006.5 (Supplemental) A Thought Experiment Using aParticle in a Three-Dimensional Box 1026.6 (Supplemental) Entangled States, Teleportation,and Quantum Computers 1047 A Quantum Mechanical Model forthe Vibration and Rotation ofMolecules 1137.1 The Classical Harmonic Oscillator 1137.2 Angular Motion and the Classical Rigid Rotor 1177.3 The Quantum Mechanical HarmonicOscillator 1197.4 Quantum Mechanical Rotation in TwoDimensions 1247.5 Quantum Mechanical Rotation in ThreeDimensions 1277.6 The Quantization of Angular Momentum 1297.7 The Spherical Harmonic Functions 1317.8 Spatial Quantization 1338 The Vibrational and RotationalSpectroscopy of DiatomicMolecules 1398.1 An Introduction to Spectroscopy 1398.2 Absorption, Spontaneous Emission, andStimulated Emission 1418.3 An Introduction to Vibrational Spectroscopy 1438.4 The Origin of Selection Rules 1468.5 Infrared Absorption Spectroscopy 1488.6 Rotational Spectroscopy 1518.7 (Supplemental) Fourier Transform InfraredSpectroscopy 1578.8 (Supplemental) Raman Spectroscopy 1598.9 (Supplemental) How Does the Transition Ratebetween States Depend on Frequency? 1619 The Hydrogen Atom 1739.1 Formulating the Schr?dinger Equation 1739.2 Solving the Schr?dinger Equation for theHydrogen Atom 1749.3 Eigenvalues and Eigenfunctions for theTotal Energy 1759.4 The Hydrogen Atom Orbitals 1819.5 The Radial Probability DistributionFunction 1839.6 The Validity of the Shell Model ofan Atom 187vi CONTENTS10 Many-Electron Atoms 19110.1 Helium: The Smallest Many-Electron Atom 19110.2 Introducing Electron Spin 19310.3 Wave Functions Must Reflect theIndistinguishability of Electrons 19410.4 Using the Variational Method to Solve theSchr?dinger Equation 19810.5 The Hartree–Fock Self-Consistent FieldMethod 19910.6 Understanding Trends in the Periodic Tablefrom Hartree–Fock Calculations 20711 Quantum States forMany-Electron Atoms andAtomic Spectroscopy 21511.1 Good Quantum Numbers, Terms, Levels, andStates 21511.2 The Energy of a Configuration Depends on BothOrbital and Spin Angular Momentum 21711.3 Spin-Orbit Coupling Breaks Up a Term intoLevels 22411.4 The Essentials of Atomic Spectroscopy 22511.5 Analytical Techniques Based on AtomicSpectroscopy 22711.6 The Doppler Effect 23011.7 The Helium-Neon Laser 23111.8 Laser Isotope Separation 23411.9 Auger Electron and X-Ray PhotoelectronSpectroscopies 23511.10 Selective Chemistry of Excited States:O(3P) and O(1D) 23811.11 (Supplemental) Configurations with Paired andUnpaired Electron Spins Differ in Energy 23912 The Chemical Bond in DiatomicMolecules 24512.1 Generating Molecular Orbitals from AtomicOrbitals 24512.2 The Simplest One-Electron Molecule:24912.3 The Energy Corresponding to theMolecular Wave Functions and 25112.4 A Closer Look at the Molecular WaveFunctions cg and cu 25412.5 Homonuclear Diatomic Molecules 25612.6 The Electronic Structure of Many-ElectronMolecules 26012.7 Bond Order, Bond Energy, and BondLength 26312.8 Heteronuclear Diatomic Molecules 26512.9 The Molecular Electrostatic Potential 26813 Molecular Structure and EnergyLevels for Polyatomic Molecules 27513.1 Lewis Structures and the VSEPR Model 27513.2 Describing Localized Bonds Using Hybridizationfor Methane, Ethene, and Ethyne 27813.3 Constructing Hybrid Orbitals for NonequivalentLigands 28113.4 Using Hybridization to Describe ChemicalBonding 28413.5 Predicting Molecular Structure UsingQualitative Molecular Orbital Theory 28613.6 How Different Are Localized and DelocalizedBonding Models? 28913.7 Molecular Structure and Energy Levels fromComputational Chemistry 29213.8 Qualitative Molecular Orbital Theory forConjugated and Aromatic Molecules: TheHückel Mode 29413.9 From Molecules to Solids 30013.10 Making Semiconductors Conductive at RoomTemperature 30114 Electronic Spectroscopy 30914.1 The Energy of Electronic Transitions 30914.2 Molecular Term Symbols 31014.3 Transitions between Electronic States ofDiatomic Molecules 31314.4 The Vibrational Fine Structure of ElectronicTransitions in Diatomic Molecules 31414.5 UV-Visible Light Absorption in PolyatomicMolecules 31614.6 Transitions among the Ground and ExcitedStates 31814.7 Singlet–Singlet Transitions: Absorption andFluorescence 31914.8 Intersystem Crossing and Phosphorescence 32114.9 Fluorescence Spectroscopy and AnalyticalChemistry 32214.10 Ultraviolet Photoelectron Spectroscopy 32314.11 Single Molecule Spectroscopy 32514.12 Fluorescent Resonance EnergyTransfer (FRET) 32714.13 Linear and Circular Dichroism 33114.14 Assigning and to Terms of DiatomicMolecules 33315 Computational Chemistry 33915.1 The Promise of Computational Chemistry 33915.2 Potential Energy Surfaces 34015.3 Hartree–Fock Molecular Orbital Theory: A DirectDescendant of the Schr?dinger Equation 34415.4 Properties of Limiting Hartree–Fock Models 34615.5 Theoretical Models and Theoretical ModelChemistry 35115.6 Moving Beyond Hartree–Fock Theory 35215.7 Gaussian Basis Sets 35715.8 Selection of a Theoretical Model 36015.9 Graphical Models 37415.10 Conclusion 38216 Molecular Symmetry 39516.1 Symmetry Elements, Symmetry Operations, andPoint Groups 39516.2 Assigning Molecules to Point Groups 39716.3 The H2O Molecule and the C2v Point Group 39916.4 Representations of Symmetry Operators, Basesfor Representations, and the Character Table 40416.5 The Dimension of a Representation 40616.6 Using the C2v Representations to ConstructMolecular Orbitals for H2O 41016.7 The Symmetries of the Normal Modes ofVibration of Molecules 41216.8 Selection Rules and Infrared versus RamanActivity 41616.9 (Supplemental) Using the Projection OperatorMethod to Generate MOs That Are Bases forIrreducible Representations 41717 Nuclear Magnetic ResonanceSpectroscopy 42317.1 Intrinsic Nuclear Angular Momentum andMagnetic Moment 42317.2 The Energy of Nuclei of Nonzero Nuclear Spinin a Magnetic Field 42517.3 The Chemical Shift for an Isolated Atom 42717.4 The Chemical Shift for an Atom Embedded in aMolecule 42817.5 Electronegativity of Neighboring Groups andChemical Shifts 42917.6 Magnetic Fields of Neighboring Groups andChemical Shifts 43017.7 Multiplet Splitting of NMR Peaks Arisesthrough Spin–Spin Coupling 43117.8 Multiplet Splitting When More Than Two SpinsInteract 43617.9 Peak Widths in NMR Spectroscopy 43817.10 Solid-State NMR 44017.11 NMR Imaging 44017.12 (Supplemental)The NMR Experiment in theLaboratory and Rotating Frames 44217.13 (Supplemental) Fourier Transform NMRSpectroscopy 44417.14 (Supplemental) Two-Dimensional NMR 448APPENDIX A Math Supplement 455APPENDIX B Point Group Character Tables 477APPENDIX C Answers to Selected End-of-ChapterProblems 485CREDITS 489INDEX 491查看更多3个回答 . 4人已关注
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