دانلود کتاب شیمی کوانتوم مک کواری ویرایش 2 Quantum Chemistry

دانلود کتاب شیمی کوانتوم مک کواری ویرایش 2 Quantum Chemistry

کتاب شیمی کوانتوم مک کواری ویرایش 2 دوم Quantum Chemistry 2nd Edition by Donald A. McQuarrie از بهترین کتاب های تخصصی و مرجع در زمینه شیمی کوانتوم برای علاقمندان به شیمی فیزیک و کوانتوم می باشد. این کتاب ارزشمند را با مشخصات زیر دانلود نمایید.

 

مشخصات کتاب

• عنوان کتاب: Quantum Chemistry
• فرمت فایل: PDF و رنگی
• حجم فایل فشرده: 79.9 مگابایت
• ویرایش: 2
• زبان نوشتاری: انگلیسی
• نویسنده: Donald A. McQuarrie
• تعداد صفحات کتاب: 704 صفحه
• تعداد فصل ها: 12 فصل
• نحوه دریافت : دانلود فوری و آنی فایل بعد از پرداخت

 

فهرست مطالب و عناوین فصل های کتاب شیمی کوانتوم مک کواری

 

CHAPTER 1  The Dawn of the Quantum Theory

1.1 Blackbody Radiation 2

1.2 Planck’s Quantum Hypothesis 4

1.3 The Photoelectric Effect 8

1.4 Vibrations of Atoms in Crystals 11

1.5 The Hydrogen Atomic Spectrum 12

1.6 The Rydberg Formula 15

1.7 Angular Momentum 16

1.8 Quantized Angular Momentum 18

1.9 Reduced Mass 22

1.10 De Broglie Waves 26

1.11 The Relation between de Broglie Waves and Quantized Angu lar Momentum 28

1.12 De Broglie Waves Observed 29

1.13 Two-Slit Experiments 30

1.14 The Heisenberg Uncertainty Principle 34

Problems 36

References 44

MATHCHAPTER A Complex Numbers 45

Problems 49

CHAPTER 2 The Classical Wave Equation 53

2.1 The One-Dimensiona l Classical Wave Equation 54

2.2 Separation of Variables 54

2.3 Oscillatory Solutions to Differential Equations 58

2.4 Superposition of Normal Modes 61

2.5 A Vibrating Membrane 64

2.6 Interference of Waves 68

Problems 72

References 84

M ATHCH APTER B I Probabi lity and Statistics 85

Problems 93

CHAPTER 3  The Schrodinger Equation and a Particle in a Box 97

3.1 The Schrodinger Equation 97

3.2 Linear Operators in Quantum Mechanics 99

3.3 Eigenvalue Problems In Quantum Mechanics 101

3.4 Wave Functions and Their Probabilistic Interpretation 103

3.5 Quantized Energies 105

3.6 Normalized Wave Functions 107

3.7 Average Quantities in Quantum Mechanics 110

3.8 The Uncertainty Principle and Operators 112

3.9 Particl e in a Three-Dimensional Box 114

Problems 120

References 128

M ATHCH APTER C I Vectors 129

Problems 139

CHAPTER 4  The Postu lates and General Principles of Quantum

Mechanics 143

4.1 State Functions 143

4.2 Quantum-Mechanical Operators and Classical Variables 147

4.3 Observable Quantities and Eigenvalues 149

4.4 Commutators and the Uncertainty Principle 153

4.5 Hermitian Operators 156

4.6 Hermitian Operators and OrthogonaIity 160

4.7 Commuting Operators and Mutual Eigenfunctions 164

4.8 Probabilty of a Measurement and Fourier Coefficients 165

4.9 The Time-Dependent Schrodinger Equation 170

4.10 Quantum Mechanics and the Two-SIit Experiment 175

Problems 179

References 196

MATHC HAPTER 0 I Series and Limits 197

Problems 202

CHAPTER 5  The Harmonic Oscillator and Vibrational

Spectroscopy 207

5.1 Classical Harmonic Oscillator 207

5.2 Conservation of Energy of a Classical Harmonic Oscillator 210

5.3 Harmonic-Oscillator Model of a Diatom ic Molecu le 213

5.4 The Harmonic-Oscillator Approximation 215

5.5 The Energy Levels of a Quantum-Mechanical Harmonic Oscillator 218

5.6 Infrared Spectra of Diatomic Molecu les 219

5.7 Overtones in Vibrational Spectra 222

5.8 Harmonic-Oscillator Wave Functions 225

5.9 Parity of Hermite Polynomials 228

5.10 Relations Among Hermite Polynomials 230

5.11 Normal Coord inates 233

5.12 Harmonic-Oscillator Selection Rule 237

Appendix: Operator Method Solution to the Schrodinger Equation for a Harmonic

Oscillator 239

Problems 243

References 254

MATHCHAPTER E I Spherical Coordinates 255

Problems 263

CHAPTER 6  The Rigid Rotator and Rotational Spectroscopy 267

6.1 The Energy Levels of a Rigid Rotator 267

6.2 The Rigid Rotator Model of a D iatomic Molecule 272

6.3 Rotation-Vibrational Spectra 275

6.4 Rotation- Vibration Interaction 278

6.5 A Nonrigid Rotator 281

6.6 Spherical Harmonics 282

6.7 Rigid-Rotator Selection Rule 288

6.8 Angular Momentum and Measurements 290

Append ix: Determination of the Eigenvalues of L2 and i., by Operator Methods 296

Problems 300

References 308

MATHCHAPTER F I Determinants 309

Problems 317

CHAPTER 7  The Hydrogen Atom 321

7.1 The Schrod inger Equation for a Hydrogen Atom 321

7.2 s Orbitals 32 7

7.3 pOrbita ls 334

7.4 The Zeeman Effect 339

7.5 ElectronSpin 344

7.6 Spin-Orbit Interaction 349

7.7 Hydrogen Atomic Term Symbols 353

7.8 The Zeeman Effect Revisited 357

7.9 The Schrodinger Equation for a Helium Atom 359

Problems 360

References 366

MATHCHAPTER G I Matrices 367

Problems 376

CHAPTER 8  Approx imation Methods 381

8.1 The Variationa l Method 381

8.2 Trial Functions That Depend Linearly on Variational Parameters 387

8.3 Trial Functions That Depend Nonlinearly on Variational Parameters 395

8.4 Introduction to Perturbation Theory 396

8.5 First-Order Pertubation Theory 399

8.6 Selection Rules and Time-Dependent Perturbation Theory 404

Problems 410

References 426

MATHCHAPTER H  Matrix Eigenvalue Problems 427

Problems 432

CHAPTER 9  Many-Electron Atoms 435

9.1 Atomic U nits 435

9.2 Classic Ca lcu lations on a Helium Atom 439

9.3 Hartree-Fock Equations for a Helium Atom 444

9.4 Antisymmetry of Electronic Wave Functions 447

9.5 Slater Determinants 450

9.6 The Hartree-Fock- Roothaan Method 453

9.7 Hartree-Fock- Roothaan Results for Atoms 458

9.8 Correlation Energy 463

9.9 Atomic Term Symbols 466

9.10 Addition of Angular Momenta 470

9.11 Hund’s Rules 474

9.12 Atomic Term Symbols and Atomic Spectra 475

9.13 Russell- Saunders Coupling 479

Appendix: An SCF Calculation of a Helium Atom 482

Problems 489

References 497

CHAPTER 10  The Chemical Bond: One- and Two-Electron

The Born– Oppenheimer Approximation 500

The Hydrogen Molecular Ion, Hi 501

Molecular Orbita ls Constructed from a Linear Combination of Atom ic Orbitals

Bonding and Antibonding Orbitals 513

Molecular Orbital Theory and the Vir ial Theorem 515

Polarization Terms in Basis Sets 521

The Schrodinger Equation for H2 523

Molecular Orbita l Theory Results for H2 526

Configuration Interaction 531

An SCF Calcu lation on H2 537

Appendix: Molecular Orbital Theory of H2 543

Problems 547

References 557

CH APTER 11  Qualitative Theory of Chemical Bonding 559

11.1 Molecular Orbitals 560

11 .2 Molecular Electron Configurations 564

11.3 Molecular Orbital Theory and Heteronuclear Diatomic Molcu les 570

11 .4 Molecular Term Symbols 573

11 .5 Molecular Term Symbols and Symmetry Properties 577

11 .6 The rr-Electron Approximation 581

11 .7 HOckel Molecular Orbital Theory and Bond Orders 588

11.8 HOckel Molecular Orbita l Theory in Matrix Notation 595

Problems 597

References 605

CHAPTER 12  The Hartree-Fock-Roothaan Method 607

12.1 The Hartree-Fock- Roothaan Equations 608

12.2 M inimal Gaussian Basis Sets 614

12.3 Extended Gaussian Basis Sets 621

12.4 Basis Sets w ith Orbita l Polarization Terms 626

12.5 Using Gaussian 03 and WebMO 631

12.6 Hartree- Fock- Roothaan Results 636

12.7 Post-Hartree-Fock Methods 643

Problems 653

References 660

References for Post-Hartree-Fock Methods 660