台灣大學90學年第二學期
開課系所： 化學系、所(選修)
課程名稱： 量子化學特論(2學分)
課程編號： 223 U0340
授課對象： 化學系三四年級(選修)、化學所碩博士班(選修)
授課老師： 金必耀教授
上課時間： 週二34
上課地點： 化四教室

課程內容
本課程將探討多電子系統的電子構造，著重在半經驗量子化學方法的原理與計算，以及其在小分子, 高分子與分子性質上的應用。

參考書：
1. J.-M. Andre et al., Quantum Chemistry Aided Design of Organic Polymers: an introduction to the quantum chemistry of polymers and its applications, World Scientific, 1991.
2. M. J. S. Dewar, The Molecular Orbital Theory of Organic Chemistry,
McGraw-Hill, New York, 1969.
3. Cohen-Tannoudji et al, Quantum Mechanics, 2 vols, Wiley-Interscience.
4. Attila Szabo and Neil S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
5. R. McWeeny, Methods of Molecular Quantum Mechanics, Academic Press, 1992

課程大綱：
1. A Brief introduction to second quantization
2. Independent electron approximation: Huckel and extended Huckel theories
3. Application to organic molecules
4. Quantum chemistry of polymers: conducting polymers, effect of lattice relaxation and Su-Schriffer-Heeger model
5. Interacting electron models: Hubbard and PPP models
6. Self-consistent field approximation
7. Configuration interaction (Tamm-Dancoff approximation)
8. All valence electron semi-empirical methods
9. Molecular properties: Linear optical properties
10. Molecular properties: Non-linear optical properties
11. Finite-field and sum-over-state methods
12. Molecular properties: SCF perturbation theory
13. Time-dependent Hartree-Fock approximation and random-phase approximation
14. Molecular electronics: the conductance of molecular wires
15. Beyond Born-Oppenheimer approximation: vibronic properties and nonadiabatic effects