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Table of Contents
Preface; Acknowledgements; Contents; About the Author; Theoretical Background of Quantum Chemistry; 1 Quantum Theory; Abstract; 1.1 Matter and Atom; 1.2 Wave-Particle Duality; 1.3 Bohr Model; 1.4 Quantum Wave-Function; 1.5 Wave-Function Interpretation; 1.6 Schrödinger Equation; 1.7 Quantum Tiger; Further Readings; 2 Atomic Orbital; Abstract; 2.1 Hydrogenic Atom; 2.1.1 Schrödinger Equation; 2.1.2 Radial Wave-Function; 2.1.3 Angular Wave-Function; 2.1.4 Visualization of Hydrogenic Atomic Orbital; 2.2 Many-Electron Atom; 2.2.1 Schrödinger Equation; 2.2.2 Electron Spin; 2.2.3 Spin Orbital.
2.2.4 Total Wave-Function2.2.5 Building-Up Rule; Further Readings; 3 Hartree-Fock Method; Abstract; 3.1 Born-Oppenheimer Approximation; 3.2 Total Energy of n-Electron Atom; 3.3 Total Energy of n-Electron Molecule; 3.4 Hartree-Fock Equation; 3.5 Closed Shell System; 3.6 Open Shell System; 3.7 Orbital Energy Rule; Further Reading; 4 Basis Function; Abstract; 4.1 Hartree-Fock Matrix Equation; 4.1.1 Closed Shell System; 4.1.2 Open Shell System; 4.2 Initial Atomic Orbital; 4.3 Virtual Orbital; 4.4 Gaussian Basis Function; 4.5 Contraction; 4.6 Split-Valence Basis Function.
4.7 Polarization Basis Function4.8 Diffuse Basis Function; 4.9 Useful Basis Set; 4.9.1 Minimal Basis Set; 4.9.2 6-31G Basis Set; 4.9.3 Correlation-Consistent Basis Sets; 4.9.3.1 cc-PVXZ Basis Set; 4.9.3.2 aug-cc-pVXZ basis set; 4.9.4 Basis Set Selection; Further Readings; 5 Orbital Analysis; Abstract; 5.1 Chemical Bonding Rule; 5.2 Mulliken Population Analysis; 5.2.1 Charge Density Function; 5.2.2 Mulliken Charge Density; 5.2.2.1 Two-Electron System; 5.2.2.2 General System; 5.2.3 Summary; 5.3 Spin-Orbital Interaction; 5.3.1 Spin Angular Momentum; 5.3.2 Total Spin Angular Momentum.
5.3.3 Communication Relation5.3.4 Two-Electron System; 5.3.5 Three-Electron System; 5.3.6 Summary; 5.4 Natural Orbital; Further Readings; 6 Electron Correlation; Abstract; 6.1 Fermi Hole and Coulomb Hole; 6.2 Electron Correlation; 6.3 Configuration Interaction; 6.4 Coupled Cluster; 6.5 Density Functional Theory; Further Readings; Atomic Orbital, and Molecular Orbital of Diatomic Molecule; 7 Atomic Orbital Calculation; Abstract; 7.1 Hybridization of Initial Atomic Orbital; 7.2 Electron Configuration Rule; 7.3 Hydrogen Atom; 7.3.1 Proton; 7.3.2 Neutral Hydrogen; 7.3.3 Hydrogen Anion.
7.4 Helium Atom7.4.1 Neutral Helium; 7.4.2 Helium Cation; 7.4.3 Helium Anion; 7.5 Lithium Atom; 7.5.1 Divalent Lithium Cation; 7.5.2 Monovalent Lithium Cation; 7.5.3 Neutral Lithium; 7.5.4 Lithium Anion; 7.6 Boron Atom; 7.6.1 Doublet Electron Configuration; 7.6.2 Quartet Electron Configuration; 7.7 Carbon Atom; 7.7.1 Singlet Electron Configuration; 7.7.2 Triplet Electron Configuration; 7.7.3 Quintet Electron Configuration; 7.8 Nitrogen Atom; 7.8.1 Doublet Neutral Nitrogen; 7.8.2 Quintet Neutral Nitrogen; 7.8.3 Singlet Nitrogen Anion; 7.9 Oxygen Atom; 7.9.1 Singlet Neutral Oxygen.
2.2.4 Total Wave-Function2.2.5 Building-Up Rule; Further Readings; 3 Hartree-Fock Method; Abstract; 3.1 Born-Oppenheimer Approximation; 3.2 Total Energy of n-Electron Atom; 3.3 Total Energy of n-Electron Molecule; 3.4 Hartree-Fock Equation; 3.5 Closed Shell System; 3.6 Open Shell System; 3.7 Orbital Energy Rule; Further Reading; 4 Basis Function; Abstract; 4.1 Hartree-Fock Matrix Equation; 4.1.1 Closed Shell System; 4.1.2 Open Shell System; 4.2 Initial Atomic Orbital; 4.3 Virtual Orbital; 4.4 Gaussian Basis Function; 4.5 Contraction; 4.6 Split-Valence Basis Function.
4.7 Polarization Basis Function4.8 Diffuse Basis Function; 4.9 Useful Basis Set; 4.9.1 Minimal Basis Set; 4.9.2 6-31G Basis Set; 4.9.3 Correlation-Consistent Basis Sets; 4.9.3.1 cc-PVXZ Basis Set; 4.9.3.2 aug-cc-pVXZ basis set; 4.9.4 Basis Set Selection; Further Readings; 5 Orbital Analysis; Abstract; 5.1 Chemical Bonding Rule; 5.2 Mulliken Population Analysis; 5.2.1 Charge Density Function; 5.2.2 Mulliken Charge Density; 5.2.2.1 Two-Electron System; 5.2.2.2 General System; 5.2.3 Summary; 5.3 Spin-Orbital Interaction; 5.3.1 Spin Angular Momentum; 5.3.2 Total Spin Angular Momentum.
5.3.3 Communication Relation5.3.4 Two-Electron System; 5.3.5 Three-Electron System; 5.3.6 Summary; 5.4 Natural Orbital; Further Readings; 6 Electron Correlation; Abstract; 6.1 Fermi Hole and Coulomb Hole; 6.2 Electron Correlation; 6.3 Configuration Interaction; 6.4 Coupled Cluster; 6.5 Density Functional Theory; Further Readings; Atomic Orbital, and Molecular Orbital of Diatomic Molecule; 7 Atomic Orbital Calculation; Abstract; 7.1 Hybridization of Initial Atomic Orbital; 7.2 Electron Configuration Rule; 7.3 Hydrogen Atom; 7.3.1 Proton; 7.3.2 Neutral Hydrogen; 7.3.3 Hydrogen Anion.
7.4 Helium Atom7.4.1 Neutral Helium; 7.4.2 Helium Cation; 7.4.3 Helium Anion; 7.5 Lithium Atom; 7.5.1 Divalent Lithium Cation; 7.5.2 Monovalent Lithium Cation; 7.5.3 Neutral Lithium; 7.5.4 Lithium Anion; 7.6 Boron Atom; 7.6.1 Doublet Electron Configuration; 7.6.2 Quartet Electron Configuration; 7.7 Carbon Atom; 7.7.1 Singlet Electron Configuration; 7.7.2 Triplet Electron Configuration; 7.7.3 Quintet Electron Configuration; 7.8 Nitrogen Atom; 7.8.1 Doublet Neutral Nitrogen; 7.8.2 Quintet Neutral Nitrogen; 7.8.3 Singlet Nitrogen Anion; 7.9 Oxygen Atom; 7.9.1 Singlet Neutral Oxygen.