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