《量子化学》PPT课件 南京大学 黎书华

 
课件内容： 
Chapter 1 The Dawn of the Quantum Theory 
第一次线上答疑课 
1.1 Blackbody Radiation and Photoelectric Effect 
1.2 Hydrogen Atomic Spectrum and Bohr Theory 
1.3 de Broglie Wave and Heisenberg Uncertainty Principle 
Exercise 1 The Dawn of the Quantum Theory 
Test 1 The Dawn of the Quantum Theory 
Chapter 2 The Postulates and General Principles of Quantum Mechanics 
第二次线上答疑课 
2.1 Wave Functions, Operators and Eigenvalues 
2.2 Commutator and Hermitian Operator 
2.3 Eigenfunctions of Commutative Operators 
2.4 Orthonormal Set 
2.5 Time-Dependent Schrödinger Equation 
第三次线上答疑课 
Test 2 The Postulates and General Principles of Quantum Mechanics 
Exercise 2 The Postulates and General Principles of Quantum Mechanics 
Chapter 3 Exact Energies and Wave Functions for Simple Systems 
第四次线上讨论课 
第五次线上讨论课 
3.1 A particle in a 1-D Box 
3.2 Applications and Extensions of a Particle in a Box 
3.3 Rigid Rotator and Rotational Spectroscopy of Diatomic Molecules 
3.4 Harmonic Oscillator 
3.5 Infrared Spectrum of Diatomic Molecules 
Exercise 3 Exact Energies and Wave Functions for Simple Systems 
Test 3 Exact Energies and Wave Functions for Simple Systems 
Chapter 4 The Hydrogen Atom 
第六次线上讨论课 
4.1 Schrödinger Equation for the Hydrogen Atom 
4.2 s Orbitals are Spherically Symmetric 
4.3 p Orbitals and the Zeeman Effect 
4.4 Spin Angular Momentum and Spin-Orbit Interaction 
4.5 Term Symbols of a Hydrogen Atom and Spectrum of Atomic Hydrogen in an External Magnetic Field 
角动量补充 
Test 4 The Hydrogen Atom 
Chapter 5 Approximate Methods 
第七次线上讨论课 
5.1 Variational Method 
5.2 Linear Variational Principle and Secular Determinant 
5.3 Perturbation Theory and its Applications 
Test 5 Approximate Methods 
Exercise 5 Approximate Methods 
Chapter 6 Many‒Electron Atoms 
第八次线上讨论课 
6.1 Atomic Units and Hamiltonian Operator of a Helium Atom 
6.2 Antisymmetric Wave Functions can be Represented by Slater Determinants 
6.3 The Hartree-Fock Method 
6.4 Hartree‒Fock‒Roothaan Atomic Orbitals are Available On‒Line 
6.5 Correlation Energy is the Difference Between Hartree‒Fock Energy and Exact Energy 
6.6 Term Symbols 
6.7 Atomic Spectra and Spin‒Orbital Effect 
Test 6 Many‒Electron Atoms 
Exercise 6 Many‒Electron Atoms 
Chapter 7 Theory of Chemical Bonding in Molecules 
7.10 Advances in Valence Bond Theory  
第九次线上讨论课 
7.1 Born-Oppenheimer Approximation and H2+ 
7.2 A Simple Molecular-Orbital Theory for H2\n7.3 Hartree‒Fock‒Roothaan Equations Give the Optimum Molecular Orbitals 
7.4 Molecular Orbitals for Homonuclear Diatomic Molecules\n7.5 Molecular-Orbitals for Heteronuclear Diatomic Molecules 
7.6 Molecular Term Symbols 
7.7 Hybrid Orbitals are Useful for Understanding Molecular Shape of Polyatomic Molecules 
7.8 Applications of Hartree-Fock Method to Polyatomic Molecules 
7.9 Hückel MO Theory for Conjugated Hydrocarbons 
Test 7 Theory of Chemical Bonding in Molecules 
Exercise 7 Theory of Chemical Bonding in Molecules 
Chapter 8 Computational Quantum Chemistry 
第十一次线上讨论课 
第十次线上讨论课 
8.1 Gaussian Basis Sets 
8.2 Hartree-Fock Method and its Applications 
8.3 Advanced Quantum Chemistry Methods 
8.4 Ab Initio Program and Applications : Software and Hardware 
8.5 Ab Initio Program and Applications: Calculation of Thermochemistry Parameters 
8.6 Ab Initio Program and Applications: Calculation of Potential Energy Surface and Reaction Mechanism 
Test 8 Computational Quantum Chemistry