Fundamentals of Quantum Chemistry
1 The Early Days
1.1 Blackbody Radiation
1.2 The Line Spectrum of Atomic Hydrogen
1.3 The Bohr Model for the Hydrogen Atom
1.4 The Photoelectric Effect
1.5 Particle–Wave Duality
1.6 The Heisenberg Uncertainty Principle
2 The Quantum Mechanical Way of Doing Things
2.1 The Postulates
2.2 TheWave Equation
2.3 Operators
2.4 Eigenvalues
2.5 Wave Functions
3 Particles in Boxes
3.1 The Particle in a One-Dimensional Box
3.2 Separation of Variables
3.3 The Particle in a Three-Dimensional Box
4 The Hydrogen Atom
4.1 Schrödinger’s Solution to the Hydrogen Atom Problem
4.2 Interpreting the Solutions
4.3 Orthogonality
4.4 Approximate Wave Functions and the Variation Method
5 More Complex Atoms
5.1 The Helium Atom
5.2 SlaterWave Functions
5.3 Electron Configurations
5.4 Spectroscopic States
6 Vibrations and the Harmonic Oscillator
6.1 The Vibrating Object
6.2 Linear Differential Equations with Constant Coefficients
6.3 Back to the Vibrating Object
6.4 The Quantum Mechanical Harmonic Oscillator
6.5 Series Solutions of Differential Equations
6.6 Back to the Harmonic Oscillator
6.7 Population of States
7 Molecular Rotation and Spectroscopy
7.1 Rotational Energies
7.2 Quantum Mechanics of Rotation
7.3 Heat Capacities of Gases
7.4 Energy Levels in Gaseous Atoms and Molecules
7.5 Molecular Spectra
7.6 Structure Determination
7.7 Types of Bonds Present
8 Barrier Penetration
8.1 The Phenomenon of Barrier Penetration
8.2 TheWave Equations
8.3 Alpha Decay
8.4 Tunneling and Superconductivity
8.5 The Scanning Tunneling Microscope
8.6 Spin Tunneling
8.7 Tunneling in Ammonia Inversion
9 Diatomic Molecules
9.1 An Elementary Look at a Covalent Bond
9.2 Some Simple Relationships for Bonds
9.3 The LCAO–MO Method
9.4 Diatomic Molecules of the Second Period
9.5 Overlap and Exchange Integrals
9.6 Heteronuclear Diatomic Molecules
9.7 Symmetry of Molecular Orbitals
9.8 Orbital Symmetry and Reactivity
9.9 Term Symbols
10 Symmetry
10.1 What Symmetry Means
10.2 Symmetry Elements
10.3 What Point Group Is It?
10.4 Group Theory
10.5 Construction of Molecular Orbitals
11 Huckel Molecular Orbital Methods
11.1 The Huckel Method
11.2 Determinants
11.3 Solving Polynomial Equations
11.4 Huckel Calculations for Larger Molecules
11.5 Dealing with Heteroatoms
11.6 Orbital Symmetry and Reactions
12 More Complete Molecular Orbital Methods
12.1 The Basis Set1
2.2 The Extended Huckel Method
12.3 The HF-SCF (Hartree–Fock Self-Consistent Field) Approach
Answers for problems from Above Chapters
1 The Early Days
1.1 Blackbody Radiation
1.2 The Line Spectrum of Atomic Hydrogen
1.3 The Bohr Model for the Hydrogen Atom
1.4 The Photoelectric Effect
1.5 Particle–Wave Duality
1.6 The Heisenberg Uncertainty Principle
2 The Quantum Mechanical Way of Doing Things
2.1 The Postulates
2.2 TheWave Equation
2.3 Operators
2.4 Eigenvalues
2.5 Wave Functions
3 Particles in Boxes
3.1 The Particle in a One-Dimensional Box
3.2 Separation of Variables
3.3 The Particle in a Three-Dimensional Box
4 The Hydrogen Atom
4.1 Schrödinger’s Solution to the Hydrogen Atom Problem
4.2 Interpreting the Solutions
4.3 Orthogonality
4.4 Approximate Wave Functions and the Variation Method
5 More Complex Atoms
5.1 The Helium Atom
5.2 SlaterWave Functions
5.3 Electron Configurations
5.4 Spectroscopic States
6 Vibrations and the Harmonic Oscillator
6.1 The Vibrating Object
6.2 Linear Differential Equations with Constant Coefficients
6.3 Back to the Vibrating Object
6.4 The Quantum Mechanical Harmonic Oscillator
6.5 Series Solutions of Differential Equations
6.6 Back to the Harmonic Oscillator
6.7 Population of States
7 Molecular Rotation and Spectroscopy
7.1 Rotational Energies
7.2 Quantum Mechanics of Rotation
7.3 Heat Capacities of Gases
7.4 Energy Levels in Gaseous Atoms and Molecules
7.5 Molecular Spectra
7.6 Structure Determination
7.7 Types of Bonds Present
8 Barrier Penetration
8.1 The Phenomenon of Barrier Penetration
8.2 TheWave Equations
8.3 Alpha Decay
8.4 Tunneling and Superconductivity
8.5 The Scanning Tunneling Microscope
8.6 Spin Tunneling
8.7 Tunneling in Ammonia Inversion
9 Diatomic Molecules
9.1 An Elementary Look at a Covalent Bond
9.2 Some Simple Relationships for Bonds
9.3 The LCAO–MO Method
9.4 Diatomic Molecules of the Second Period
9.5 Overlap and Exchange Integrals
9.6 Heteronuclear Diatomic Molecules
9.7 Symmetry of Molecular Orbitals
9.8 Orbital Symmetry and Reactivity
9.9 Term Symbols
10 Symmetry
10.1 What Symmetry Means
10.2 Symmetry Elements
10.3 What Point Group Is It?
10.4 Group Theory
10.5 Construction of Molecular Orbitals
11 Huckel Molecular Orbital Methods
11.1 The Huckel Method
11.2 Determinants
11.3 Solving Polynomial Equations
11.4 Huckel Calculations for Larger Molecules
11.5 Dealing with Heteroatoms
11.6 Orbital Symmetry and Reactions
12 More Complete Molecular Orbital Methods
12.1 The Basis Set1
2.2 The Extended Huckel Method
12.3 The HF-SCF (Hartree–Fock Self-Consistent Field) Approach
Answers for problems from Above Chapters