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Quantum chemistry:

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Main Author:	McQuarrie, Donald A. 1937-2009 (Author)
Format:	Book
Language:	English
Published:	Sausalito, Calif. Univ. Science Books 2008
Edition:	2. ed.
Subjects:	Chimie quantique Quantum chemistry Quantenchemie Einführung
Online Access:	Table of contents only Inhaltsverzeichnis
Item Description:	Erg. bildet.: Leung, Helen O.: Problems and solutions to accompany Donald A. McQuarrie's quantum chemistry
Physical Description:	XIII, 690 S. Ill., graph. Darst.
ISBN:	9781891389504

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adam_text	Contents Preface to the Second Edition xi CHAPTER 1 / The Dawn of the Quantum Theory 1 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 Angular 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-Dimensional 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 Contents MathChapter В / Probability and Statistics 85 Problems 93 CHAPTER 3 / The Schrödinger Equation and a Particle in a Box 97 3.1 The Schrödinger 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 Particle in a Three-Dimensional Box 114 Problems 120 References 128 MathChapter С / Vectors 129 Problems 139 CHAPTER 4 / The Postulates 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 Herm itian Operators 156 4.6 Herm itian Operators and Orthogonality 160 4.7 Commuting Operators and Mutual Eigenfunctions 164 4.8 Probabilty of a Measurement and Fourier Coefficients 165 4.9 The Time-Dependent Schrödinger Equation 170 4.10 Quantum Mechanics and the Two-Slit Experiment 175 Problems 179 References 196 MathChapter D / 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 Diatomic Molecule 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 Molecules 219 Contents yjj 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 Coordinates 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 / 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 Diatomic 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 Appendix: Determination of the Eigenvalues of L2 and ¿z by Operator Methods 296 Problems 300 References 308 MathChapter F / Determinants 309 Problems 317 Chapter 7 / The Hydrogen Atom 321 7.1 The Schrodinger Equation for a Hydrogen Atom 321 7.2 í Orbitals 327 7.3 p Orbitals 334 7.4 The Zeeman Effect 339 7.5 Electron Spin 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 / Matrices 367 Problems 376 V¡¡¡ Contents CHAPTER 8 / Approximation Methods 381 8.1 The Variational 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 Units 435 9.2 Classic Calculations 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 Molecules 499 10.1 The Born-Oppenheimer Approximation 500 10.2 The Hydrogen Molecular Ion, H+ 501 10.3 Molecular Orbitals Constructed from a Linear Combination of Atomic Orbitals 506 10.4 Bonding and Antibonding Orbitals 513 10.5 Molecular Orbital Theory and the Virial Theorem 515 10.6 Polarization Terms in Basis Sets 521 10.7 The Schrödinger Equation for H2 523 10.8 Molecular Orbital Theory Results for H2 526 10.9 Configuration Interaction 531 10.10 An SCF Calculation on H2 537 Appendix: Molecular Orbital Theory of H2 543 Problems 547 References 557 Contents ¡χ CHAPTER 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 Molcules 570 11.4 Molecular Term Symbols 573 11.5 Molecular Term Symbols and Symmetry Properties 577 11.6 The TT-Electron Approximation 581 11.7 Hückel Molecular Orbital Theory and Bond Orders 588 11.8 Hückel Molecular Orbital 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 Minimal Gaussian Basis Sets 614 12.3 Extended Gaussian Basis Sets 621 12.4 Basis Sets with Orbital 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 Answers to the Numerical Problems 663 Index 683 Illustration Credits 690
adam_txt	Contents Preface to the Second Edition xi CHAPTER 1 / The Dawn of the Quantum Theory 1 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 Angular 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-Dimensional 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 Contents MathChapter В / Probability and Statistics 85 Problems 93 CHAPTER 3 / The Schrödinger Equation and a Particle in a Box 97 3.1 The Schrödinger 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 Particle in a Three-Dimensional Box 114 Problems 120 References 128 MathChapter С / Vectors 129 Problems 139 CHAPTER 4 / The Postulates 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 Herm itian Operators 156 4.6 Herm itian Operators and Orthogonality 160 4.7 Commuting Operators and Mutual Eigenfunctions 164 4.8 Probabilty of a Measurement and Fourier Coefficients 165 4.9 The Time-Dependent Schrödinger Equation 170 4.10 Quantum Mechanics and the Two-Slit Experiment 175 Problems 179 References 196 MathChapter D / 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 Diatomic Molecule 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 Molecules 219 Contents yjj 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 Coordinates 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 / 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 Diatomic 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 Appendix: Determination of the Eigenvalues of L2 and ¿z by Operator Methods 296 Problems 300 References 308 MathChapter F / Determinants 309 Problems 317 Chapter 7 / The Hydrogen Atom 321 7.1 The Schrodinger Equation for a Hydrogen Atom 321 7.2 í Orbitals 327 7.3 p Orbitals 334 7.4 The Zeeman Effect 339 7.5 Electron Spin 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 / Matrices 367 Problems 376 V¡¡¡ Contents CHAPTER 8 / Approximation Methods 381 8.1 The Variational 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 Units 435 9.2 Classic Calculations 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 Molecules 499 10.1 The Born-Oppenheimer Approximation 500 10.2 The Hydrogen Molecular Ion, H+ 501 10.3 Molecular Orbitals Constructed from a Linear Combination of Atomic Orbitals 506 10.4 Bonding and Antibonding Orbitals 513 10.5 Molecular Orbital Theory and the Virial Theorem 515 10.6 Polarization Terms in Basis Sets 521 10.7 The Schrödinger Equation for H2 523 10.8 Molecular Orbital Theory Results for H2 526 10.9 Configuration Interaction 531 10.10 An SCF Calculation on H2 537 Appendix: Molecular Orbital Theory of H2 543 Problems 547 References 557 Contents ¡χ CHAPTER 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 Molcules 570 11.4 Molecular Term Symbols 573 11.5 Molecular Term Symbols and Symmetry Properties 577 11.6 The TT-Electron Approximation 581 11.7 Hückel Molecular Orbital Theory and Bond Orders 588 11.8 Hückel Molecular Orbital 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 Minimal Gaussian Basis Sets 614 12.3 Extended Gaussian Basis Sets 621 12.4 Basis Sets with Orbital 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 Answers to the Numerical Problems 663 Index 683 Illustration Credits 690
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spelling	McQuarrie, Donald A. 1937-2009 Verfasser (DE-588)137720017 aut Quantum chemistry Donald A. McQuarrie 2. ed. Sausalito, Calif. Univ. Science Books 2008 XIII, 690 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Erg. bildet.: Leung, Helen O.: Problems and solutions to accompany Donald A. McQuarrie's quantum chemistry Chimie quantique Quantum chemistry Quantenchemie (DE-588)4047979-1 gnd rswk-swf 1\p (DE-588)4151278-9 Einführung gnd-content Quantenchemie (DE-588)4047979-1 s DE-604 http://www.loc.gov/catdir/toc/ecip0720/2007023879.html Table of contents only Digitalisierung UB Bayreuth application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016271650&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk
spellingShingle	McQuarrie, Donald A. 1937-2009 Quantum chemistry Chimie quantique Quantum chemistry Quantenchemie (DE-588)4047979-1 gnd
subject_GND	(DE-588)4047979-1 (DE-588)4151278-9
title	Quantum chemistry
title_auth	Quantum chemistry
title_exact_search	Quantum chemistry
title_exact_search_txtP	Quantum chemistry
title_full	Quantum chemistry Donald A. McQuarrie
title_fullStr	Quantum chemistry Donald A. McQuarrie
title_full_unstemmed	Quantum chemistry Donald A. McQuarrie
title_short	Quantum chemistry
title_sort	quantum chemistry
topic	Chimie quantique Quantum chemistry Quantenchemie (DE-588)4047979-1 gnd
topic_facet	Chimie quantique Quantum chemistry Quantenchemie Einführung
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