24小时热门版块排行榜

南方科技大学公共卫生及应急管理学院2025级博士研究生招生报考通知

返回列表

【奖励】本帖被评价44次，作者阿伯拉罕增加金币 35.2 个

阿伯拉罕

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 862.9
帖子: 87
在线: 53.1小时
虫号: 3585087

[资源] 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 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 ]

回复此楼

» 本帖附件资源列表

欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com
附件 1 : Quantum_Chemistry_and_Spectroscopy,_Third_Edition-_Thomas_Engel_(Pearson).pdf

2017-01-13 15:46:52, 11.14 M