Ideas of Quantum Chemistry.

By: Piela, LucjanPublisher: Oxford : Elsevier, 2013Copyright date: ©2013Edition: 2nd edDescription: 1 online resource (1272 pages)Content type: text Media type: computer Carrier type: online resourceISBN: 9780444594570Subject(s): Quantum chemistryGenre/Form: Electronic books. Additional physical formats: Print version:: Ideas of Quantum ChemistryDDC classification: 541.28 LOC classification: QD462.P54 2014ebOnline resources: Click to View
Contents:
Intro -- Tree -- Tree Text -- Half Title -- Title Page -- Copyright -- Dedication -- Contents -- Sources of Photographs and Figures -- Introduction -- 1 The Magic of Quantum Mechanics -- 1.1 History of a Revolution -- 1.2 Postulates of Quantum Mechanics -- 1.3 The Heisenberg Uncertainty Principle -- 1.4 The Copenhagen Interpretation of the World -- 1.5 Disproving the Heisenberg Principle-Einstein-Podolsky-Rosen's Recipe -- 1.6 Schrödinger's Cat -- 1.7 Bilocation -- 1.8 The Magic of Erasing the Past -- 1.9 A Test for a Common Sense: The Bell Inequality -- 1.10 Photons Violate the Bell Inequality -- 1.11 Teleportation -- 1.12 Quantum Computing -- Additional Literature -- 2 The Schrödinger Equation -- 2.1 Symmetry of the Hamiltonian and Its Consequences -- 2.1.1 The Non-Relativistic Hamiltonian and Conservation Laws -- 2.1.2 Invariance with Respect to Translation -- 2.1.3 Invariance with Respect to Rotation -- 2.1.4 Invariance with Respect to Permutation of Identical Particles (Fermions and Bosons) -- 2.1.5 Invariance of the Total Charge -- 2.1.6 Fundamental and Less Fundamental Invariances -- 2.1.7 Invariance with Respect to Inversion-Parity -- 2.1.8 Invariance with Respect to Charge Conjugation -- 2.1.9 Invariance with Respect to the Symmetry of the Nuclear Framework -- 2.1.10 Conservation of Total Spin -- 2.1.11 Indices of Spectroscopic States -- 2.2 Schrödinger Equation for Stationary States -- 2.2.1 Wave Functions of Class Q -- 2.2.2 Boundary Conditions -- 2.2.2.1 Mathematical and Physical Solutions -- 2.3 The Time-Dependent Schrödinger Equation -- 2.3.1 Evolution in Time -- 2.3.2 Time Dependence of Mechanical Quantities -- 2.3.3 Energy Is Conserved -- 2.3.4 Symmetry Is Conserved -- 2.3.5 Meditations at a Spring -- 2.3.6 Linearity -- 2.4 Evolution After Switching a Perturbation -- 2.4.1 The Two-State Model-Time-Independent Perturbation.
2.4.2 Two States-Degeneracy -- 2.4.3 The Two-State Model - An Oscillating Perturbation -- 2.4.4 Two States-Resonance Case -- 2.4.5 Short-Time Perturbation-The First-Order Approach -- 2.4.6 Time-Independent Perturbation and the Fermi Golden Rule -- 2.4.7 The Most Important Case: Periodic Perturbation -- Additional Literature -- 3 Beyond the Schrödinger Equation -- 3.1 A Glimpse of Classical Relativity Theory -- 3.1.1 The Vanishing of Apparent Forces -- 3.1.2 The Galilean Transformation -- 3.1.3 The Michelson-Morley Experiment -- 3.1.4 The Galilean Transformation Crashes -- 3.1.5 The Lorentz Transformation -- 3.1.6 New Law of Adding Velocities -- 3.1.7 The Minkowski Space-Time Continuum -- 3.1.8 How Do We Get E=mc2? -- 3.2 Toward Relativistic Quantum Mechanics -- 3.3 The Dirac Equation -- 3.3.1 The Dirac Electronic Sea and the Day of Glory -- 3.3.2 The Dirac Equations for Electrons and Positrons -- 3.3.3 Spinors and Bispinors -- 3.3.4 What Next? -- 3.3.5 Large and Small Components of the Bispinor -- 3.3.6 How to avoid Drowning in the Dirac Sea -- 3.3.7 From Dirac to Schrödinger-How Is the Non-Relativistic Hamiltonian Derived? -- 3.3.8 How Does the Spin Appear? -- 3.3.9 Simple Questions -- 3.4 The Hydrogen-like Atom in Dirac Theory -- 3.4.1 Step by Step: Calculation of the Hydrogen-Like Atom Ground State Within Dirac Theory -- 3.4.1.1 Matrix Form of the Dirac Equation -- 3.4.1.2 The Large Component Spinor -- 3.4.1.3 Calculating Integrals in the Dirac Matrix Equation -- 3.4.1.4 Dirac's Secular Determinant -- 3.4.1.5 Non-relativistic Solution -- 3.4.1.6 Relativistic Contraction of Orbitals -- 3.5 Toward Larger Systems -- 3.5.1 Non-Interacting Dirac Electrons -- 3.5.2 Dirac-Coulomb (DC) Model -- 3.6 Beyond the Dirac Equation… -- 3.6.1 The Breit Equation -- 3.6.2 About QED -- Additional Literature -- 4 Exact Solutions-Our Beacons -- 4.1 Free Particle.
4.2 Box with Ends -- 4.3 Cyclic Box -- 4.3.1 Comparison of Two Boxes: Hexatriene and Benzene -- 4.4 Carbon Nanotubes -- 4.5 Single Barrier -- 4.5.1 Tunneling Effect Below the Barrier Height -- 4.5.2 Surprises for Energies Larger than the Barrier -- 4.6 The Magic of Two Barriers -- 4.6.1 Magic Energetic Gates (Resonance States) -- 4.6.2 Strange Flight Over the Barriers -- 4.7 Harmonic Oscillator -- 4.8 Morse Oscillator -- 4.8.1 Morse Potential -- 4.9 Rigid Rotator -- 4.10 Hydrogen-Like Atom -- 4.10.1 Positronium and Its Short Life...in Molecules -- 4.11 What Do All These Solutions Have in Common? -- 4.12 Hooke Helium Atom (Harmonium) -- 4.13 Hooke Molecules -- 4.14 Charming SUSY and New Solutions -- 4.14.1 SUSY Partners -- 4.14.2 Relation Between the SUSY Partners -- 4.15 Beacons and Pearls of Physics -- Additional Literature -- 5 Two Fundamental Approximate Methods -- 5.1 Variational Method -- 5.1.1 Variational Principle -- 5.1.2 Variational Parameters -- 5.1.3 Linear Variational Parameters or the Ritz MethodWalther Ritz was a Swiss physicist and a former student of Poincaré. His contributions, beside the variational approach, include perturbation theory and the theory of vibrations. Ritz is also known for his controversial disagreement with Einstein on the time flow problem (``time flash''), which was concluded by their joint article ``An agreement to disagree'' [W. Ritz and A. Einstein, Phys. Zeit., 10, 323 (1909)]. -- 5.2 Perturbational Method -- 5.2.1 Rayleigh-Schrödinger Approach -- 5.2.2 Hylleraas Variational PrincipleSee Hylleraa's biographic note in page.577Chapter 10. -- 5.2.3 Hylleraas Equation -- 5.2.4 Degeneracy -- 5.2.5 Convergence of the Perturbational Series -- Additional Literature -- 6 Separation of Electronic and Nuclear Motions -- 6.1 Separation of the Center-of-Mass Motion -- 6.2 Exact (Non-Adiabatic) Theory.
6.3 Adiabatic Approximation -- 6.4 Born-Oppenheimer Approximation -- 6.5 Vibrations of a Rotating Molecule -- 6.5.1 One More Analogy -- 6.5.2 What Vibrates, What Rotates? -- 6.5.3 The Fundamental Character of the Adiabatic Approximation-PES -- 6.6 Basic Principles of Electronic, Vibrational, and Rotational Spectroscopy -- 6.6.1 Vibrational Structure -- 6.6.2 Rotational Structure -- 6.7 Approximate Separation of Rotations and Vibrations -- 6.8 Understanding the IR Spectrum: HCl -- 6.8.1 Selection Rules -- 6.8.2 Microwave Spectrum Gives the Internuclear Distance -- 6.8.3 IR Spectrum and Isotopic Effect -- 6.8.4 IR Spectrum Gives the Internuclear Distance -- 6.8.5 Why We Have a Spectrum ``Envelope'' -- 6.8.6 Intensity of Isotopomers' Peaks -- 6.9 A Quasi-Harmonic Approximation -- 6.10 Polyatomic Molecule -- 6.10.1 Kinetic Energy Expression -- 6.10.2 Quasi-Rigid Model-Simplifying by Eckart Conditions -- 6.10.3 Approximation: Decoupling of Rotation and Vibration -- 6.10.4 Spherical, Symmetric, and Asymmetric Tops -- 6.10.5 Separation of Translational, Rotational, and Vibrational Motions -- 6.11 Types of States -- 6.11.1 Repulsive Potential -- 6.11.2 ``Hook-like'' Curves -- 6.11.3 Continuum -- 6.11.4 Wave Function ``Measurement'' -- 6.12 Adiabatic, Diabatic, and Non-Adiabatic Approaches -- 6.13 Crossing of Potential Energy Curves for Diatomics -- 6.13.1 The Non-Crossing Rule -- 6.13.2 Simulating the Harpooning Effect in the NaCl Molecule -- 6.14 Polyatomic Molecules and Conical Intersection -- 6.14.1 Branching Space and Seam Space -- 6.14.2 Conical Intersection -- 6.14.3 Berry Phase -- 6.15 Beyond the Adiabatic Approximation -- 6.15.1 Vibronic Coupling -- 6.15.2 Consequences for the Quest of Superconductors -- 6.15.3 Photostability of Proteins and DNA -- 6.15.4 Muon-Catalyzed Nuclear Fusion -- 6.15.5 ``Russian Dolls,'' or a Molecule Within Molecule.
Additional Literature -- 7 Motion of Nuclei -- 7.1 Rovibrational Spectra-An Example of Accurate Calculations: Atom-Diatomic Molecule -- 7.1.1 Coordinate System and Hamiltonian -- 7.1.2 Anisotropy of the Potential V -- 7.1.3 Adding the Angular Momenta in Quantum Mechanics -- 7.1.4 Application of the Ritz Method -- 7.2 Force Fields (FF) -- 7.3 Local Molecular Mechanics (MM) -- 7.3.1 Bonds That Cannot Break -- 7.3.2 Bonds That Can Break -- 7.4 Global Molecular Mechanics -- 7.4.1 Multiple Minima Catastrophe -- 7.4.2 Does the Global Minimum Count? -- 7.5 Small Amplitude Harmonic Motion-Normal Modes -- 7.5.1 Theory of Normal Modes -- 7.5.2 Zero-Vibration Energy -- 7.6 Molecular Dynamics (MD) -- 7.6.1 What Does MD Offer Us? -- 7.6.2 What Should We Worry About? -- 7.6.3 MD of Non-Equilibrium Processes -- 7.6.4 Quantum-Classical MD -- 7.7 Simulated Annealing -- 7.8 Langevin Dynamics -- 7.9 Monte Carlo Dynamics -- 7.10 Car-Parrinello Dynamics -- 7.11 Cellular Automata -- Additional Literature -- 8 Orbital Model of Electronic Motion in Atoms and Molecules -- 8.1 Hartree-Fock Method-A Bird's-Eye View -- 8.1.1 Spinorbitals as the One-Electron Building Blocks -- 8.1.2 Variables -- 8.1.3 Slater Determinant-An Antisymmetric Stamp -- 8.1.4 What Is the Hartree-Fock Method All About? -- 8.2 Toward the Optimal Spinorbitals and the Fock Equation -- 8.2.1 Dirac Notation for Integrals -- 8.2.2 Energy Functional to Be Minimized -- 8.2.3 Energy Minimization with Constraints -- 8.2.4 Slater Determinant Subject to a Unitary Transformation -- 8.2.5 The and Operators Are Invariant -- 8.2.6 Diagonalization of the Lagrange Multipliers -- 8.2.7 Optimal Spinorbitals Are Solutions of the Fock Equation (General Hartree-Fock Method) -- 8.2.8 ``Unrestricted'' Hartree-Fock (UHF) Method -- 8.2.9 The Closed-Shell Systems and the Restricted Hartree-Fock (RHF) Method.
8.2.10 Iterative Solution: The Self-Consistent Field Method.
Summary: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestible sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. An appendix on the Internet supplements this book. Presents the widest range of quantum chemical problems covered in one book Unique structure allows material to be tailored to the specific needs of the reader Informal language facilitates the understanding of difficult topics.
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Intro -- Tree -- Tree Text -- Half Title -- Title Page -- Copyright -- Dedication -- Contents -- Sources of Photographs and Figures -- Introduction -- 1 The Magic of Quantum Mechanics -- 1.1 History of a Revolution -- 1.2 Postulates of Quantum Mechanics -- 1.3 The Heisenberg Uncertainty Principle -- 1.4 The Copenhagen Interpretation of the World -- 1.5 Disproving the Heisenberg Principle-Einstein-Podolsky-Rosen's Recipe -- 1.6 Schrödinger's Cat -- 1.7 Bilocation -- 1.8 The Magic of Erasing the Past -- 1.9 A Test for a Common Sense: The Bell Inequality -- 1.10 Photons Violate the Bell Inequality -- 1.11 Teleportation -- 1.12 Quantum Computing -- Additional Literature -- 2 The Schrödinger Equation -- 2.1 Symmetry of the Hamiltonian and Its Consequences -- 2.1.1 The Non-Relativistic Hamiltonian and Conservation Laws -- 2.1.2 Invariance with Respect to Translation -- 2.1.3 Invariance with Respect to Rotation -- 2.1.4 Invariance with Respect to Permutation of Identical Particles (Fermions and Bosons) -- 2.1.5 Invariance of the Total Charge -- 2.1.6 Fundamental and Less Fundamental Invariances -- 2.1.7 Invariance with Respect to Inversion-Parity -- 2.1.8 Invariance with Respect to Charge Conjugation -- 2.1.9 Invariance with Respect to the Symmetry of the Nuclear Framework -- 2.1.10 Conservation of Total Spin -- 2.1.11 Indices of Spectroscopic States -- 2.2 Schrödinger Equation for Stationary States -- 2.2.1 Wave Functions of Class Q -- 2.2.2 Boundary Conditions -- 2.2.2.1 Mathematical and Physical Solutions -- 2.3 The Time-Dependent Schrödinger Equation -- 2.3.1 Evolution in Time -- 2.3.2 Time Dependence of Mechanical Quantities -- 2.3.3 Energy Is Conserved -- 2.3.4 Symmetry Is Conserved -- 2.3.5 Meditations at a Spring -- 2.3.6 Linearity -- 2.4 Evolution After Switching a Perturbation -- 2.4.1 The Two-State Model-Time-Independent Perturbation.

2.4.2 Two States-Degeneracy -- 2.4.3 The Two-State Model - An Oscillating Perturbation -- 2.4.4 Two States-Resonance Case -- 2.4.5 Short-Time Perturbation-The First-Order Approach -- 2.4.6 Time-Independent Perturbation and the Fermi Golden Rule -- 2.4.7 The Most Important Case: Periodic Perturbation -- Additional Literature -- 3 Beyond the Schrödinger Equation -- 3.1 A Glimpse of Classical Relativity Theory -- 3.1.1 The Vanishing of Apparent Forces -- 3.1.2 The Galilean Transformation -- 3.1.3 The Michelson-Morley Experiment -- 3.1.4 The Galilean Transformation Crashes -- 3.1.5 The Lorentz Transformation -- 3.1.6 New Law of Adding Velocities -- 3.1.7 The Minkowski Space-Time Continuum -- 3.1.8 How Do We Get E=mc2? -- 3.2 Toward Relativistic Quantum Mechanics -- 3.3 The Dirac Equation -- 3.3.1 The Dirac Electronic Sea and the Day of Glory -- 3.3.2 The Dirac Equations for Electrons and Positrons -- 3.3.3 Spinors and Bispinors -- 3.3.4 What Next? -- 3.3.5 Large and Small Components of the Bispinor -- 3.3.6 How to avoid Drowning in the Dirac Sea -- 3.3.7 From Dirac to Schrödinger-How Is the Non-Relativistic Hamiltonian Derived? -- 3.3.8 How Does the Spin Appear? -- 3.3.9 Simple Questions -- 3.4 The Hydrogen-like Atom in Dirac Theory -- 3.4.1 Step by Step: Calculation of the Hydrogen-Like Atom Ground State Within Dirac Theory -- 3.4.1.1 Matrix Form of the Dirac Equation -- 3.4.1.2 The Large Component Spinor -- 3.4.1.3 Calculating Integrals in the Dirac Matrix Equation -- 3.4.1.4 Dirac's Secular Determinant -- 3.4.1.5 Non-relativistic Solution -- 3.4.1.6 Relativistic Contraction of Orbitals -- 3.5 Toward Larger Systems -- 3.5.1 Non-Interacting Dirac Electrons -- 3.5.2 Dirac-Coulomb (DC) Model -- 3.6 Beyond the Dirac Equation… -- 3.6.1 The Breit Equation -- 3.6.2 About QED -- Additional Literature -- 4 Exact Solutions-Our Beacons -- 4.1 Free Particle.

4.2 Box with Ends -- 4.3 Cyclic Box -- 4.3.1 Comparison of Two Boxes: Hexatriene and Benzene -- 4.4 Carbon Nanotubes -- 4.5 Single Barrier -- 4.5.1 Tunneling Effect Below the Barrier Height -- 4.5.2 Surprises for Energies Larger than the Barrier -- 4.6 The Magic of Two Barriers -- 4.6.1 Magic Energetic Gates (Resonance States) -- 4.6.2 Strange Flight Over the Barriers -- 4.7 Harmonic Oscillator -- 4.8 Morse Oscillator -- 4.8.1 Morse Potential -- 4.9 Rigid Rotator -- 4.10 Hydrogen-Like Atom -- 4.10.1 Positronium and Its Short Life...in Molecules -- 4.11 What Do All These Solutions Have in Common? -- 4.12 Hooke Helium Atom (Harmonium) -- 4.13 Hooke Molecules -- 4.14 Charming SUSY and New Solutions -- 4.14.1 SUSY Partners -- 4.14.2 Relation Between the SUSY Partners -- 4.15 Beacons and Pearls of Physics -- Additional Literature -- 5 Two Fundamental Approximate Methods -- 5.1 Variational Method -- 5.1.1 Variational Principle -- 5.1.2 Variational Parameters -- 5.1.3 Linear Variational Parameters or the Ritz MethodWalther Ritz was a Swiss physicist and a former student of Poincaré. His contributions, beside the variational approach, include perturbation theory and the theory of vibrations. Ritz is also known for his controversial disagreement with Einstein on the time flow problem (``time flash''), which was concluded by their joint article ``An agreement to disagree'' [W. Ritz and A. Einstein, Phys. Zeit., 10, 323 (1909)]. -- 5.2 Perturbational Method -- 5.2.1 Rayleigh-Schrödinger Approach -- 5.2.2 Hylleraas Variational PrincipleSee Hylleraa's biographic note in page.577Chapter 10. -- 5.2.3 Hylleraas Equation -- 5.2.4 Degeneracy -- 5.2.5 Convergence of the Perturbational Series -- Additional Literature -- 6 Separation of Electronic and Nuclear Motions -- 6.1 Separation of the Center-of-Mass Motion -- 6.2 Exact (Non-Adiabatic) Theory.

6.3 Adiabatic Approximation -- 6.4 Born-Oppenheimer Approximation -- 6.5 Vibrations of a Rotating Molecule -- 6.5.1 One More Analogy -- 6.5.2 What Vibrates, What Rotates? -- 6.5.3 The Fundamental Character of the Adiabatic Approximation-PES -- 6.6 Basic Principles of Electronic, Vibrational, and Rotational Spectroscopy -- 6.6.1 Vibrational Structure -- 6.6.2 Rotational Structure -- 6.7 Approximate Separation of Rotations and Vibrations -- 6.8 Understanding the IR Spectrum: HCl -- 6.8.1 Selection Rules -- 6.8.2 Microwave Spectrum Gives the Internuclear Distance -- 6.8.3 IR Spectrum and Isotopic Effect -- 6.8.4 IR Spectrum Gives the Internuclear Distance -- 6.8.5 Why We Have a Spectrum ``Envelope'' -- 6.8.6 Intensity of Isotopomers' Peaks -- 6.9 A Quasi-Harmonic Approximation -- 6.10 Polyatomic Molecule -- 6.10.1 Kinetic Energy Expression -- 6.10.2 Quasi-Rigid Model-Simplifying by Eckart Conditions -- 6.10.3 Approximation: Decoupling of Rotation and Vibration -- 6.10.4 Spherical, Symmetric, and Asymmetric Tops -- 6.10.5 Separation of Translational, Rotational, and Vibrational Motions -- 6.11 Types of States -- 6.11.1 Repulsive Potential -- 6.11.2 ``Hook-like'' Curves -- 6.11.3 Continuum -- 6.11.4 Wave Function ``Measurement'' -- 6.12 Adiabatic, Diabatic, and Non-Adiabatic Approaches -- 6.13 Crossing of Potential Energy Curves for Diatomics -- 6.13.1 The Non-Crossing Rule -- 6.13.2 Simulating the Harpooning Effect in the NaCl Molecule -- 6.14 Polyatomic Molecules and Conical Intersection -- 6.14.1 Branching Space and Seam Space -- 6.14.2 Conical Intersection -- 6.14.3 Berry Phase -- 6.15 Beyond the Adiabatic Approximation -- 6.15.1 Vibronic Coupling -- 6.15.2 Consequences for the Quest of Superconductors -- 6.15.3 Photostability of Proteins and DNA -- 6.15.4 Muon-Catalyzed Nuclear Fusion -- 6.15.5 ``Russian Dolls,'' or a Molecule Within Molecule.

Additional Literature -- 7 Motion of Nuclei -- 7.1 Rovibrational Spectra-An Example of Accurate Calculations: Atom-Diatomic Molecule -- 7.1.1 Coordinate System and Hamiltonian -- 7.1.2 Anisotropy of the Potential V -- 7.1.3 Adding the Angular Momenta in Quantum Mechanics -- 7.1.4 Application of the Ritz Method -- 7.2 Force Fields (FF) -- 7.3 Local Molecular Mechanics (MM) -- 7.3.1 Bonds That Cannot Break -- 7.3.2 Bonds That Can Break -- 7.4 Global Molecular Mechanics -- 7.4.1 Multiple Minima Catastrophe -- 7.4.2 Does the Global Minimum Count? -- 7.5 Small Amplitude Harmonic Motion-Normal Modes -- 7.5.1 Theory of Normal Modes -- 7.5.2 Zero-Vibration Energy -- 7.6 Molecular Dynamics (MD) -- 7.6.1 What Does MD Offer Us? -- 7.6.2 What Should We Worry About? -- 7.6.3 MD of Non-Equilibrium Processes -- 7.6.4 Quantum-Classical MD -- 7.7 Simulated Annealing -- 7.8 Langevin Dynamics -- 7.9 Monte Carlo Dynamics -- 7.10 Car-Parrinello Dynamics -- 7.11 Cellular Automata -- Additional Literature -- 8 Orbital Model of Electronic Motion in Atoms and Molecules -- 8.1 Hartree-Fock Method-A Bird's-Eye View -- 8.1.1 Spinorbitals as the One-Electron Building Blocks -- 8.1.2 Variables -- 8.1.3 Slater Determinant-An Antisymmetric Stamp -- 8.1.4 What Is the Hartree-Fock Method All About? -- 8.2 Toward the Optimal Spinorbitals and the Fock Equation -- 8.2.1 Dirac Notation for Integrals -- 8.2.2 Energy Functional to Be Minimized -- 8.2.3 Energy Minimization with Constraints -- 8.2.4 Slater Determinant Subject to a Unitary Transformation -- 8.2.5 The and Operators Are Invariant -- 8.2.6 Diagonalization of the Lagrange Multipliers -- 8.2.7 Optimal Spinorbitals Are Solutions of the Fock Equation (General Hartree-Fock Method) -- 8.2.8 ``Unrestricted'' Hartree-Fock (UHF) Method -- 8.2.9 The Closed-Shell Systems and the Restricted Hartree-Fock (RHF) Method.

8.2.10 Iterative Solution: The Self-Consistent Field Method.

Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestible sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. An appendix on the Internet supplements this book. Presents the widest range of quantum chemical problems covered in one book Unique structure allows material to be tailored to the specific needs of the reader Informal language facilitates the understanding of difficult topics.

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Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2019. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries.

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