國立中正大學化學暨生物化學系
Department of Chemistry and Biochemistry
College of Sciences, National Chung Cheng University

計算化學

Computational Chemistry

〈112學年度第一學期〉

1st Semester, 2023

上課時間 (Time): Tue 8:45-11:30 上課地點 (Location): 化生系 (Chemistry)  313 授課教師: 胡維平 教授 (Prof. Wei-Ping Hu) (E-mail: chewph@ccu.edu.tw) 課號 (Course Number)：2605457 助教 (TA)：王昱喬 (Tel: 61411, E-mail: joe260024@alum.ccu.edu.tw )

成績計算方式 (Grade)：Mid-Term (10/31) 30%；Final (01/02) 30%；Participation/Excises 40% 

 

課程綱要 (Contents)：

計算機發展史與計算化學程式簡介
Computer Evolution and Quantum Chemical Programs

原子結構與量子力學
Atomic Structure and Quantum Mechanics

計算化學簡介(pdf)、計算化學簡介(ppt)
Introduction to Computational Chemistry

座標系統與模型的建立
Coordinate Systems and Model Building

元素的起源 (請參考化學元素的起源)
The Origin of Elements

量子力學基本原理 (請參考物化課程網頁)
Principles of Quantum Mechanics

量子化學方法
Methods of Quantum Chemistry

基底函數
Basis Sets

原子結構計算
Atomic Calculation

分子結構計算與位能曲面
Molecular Structure and Potential Energy Surfaces

熱力學性質計算 (Normal Mode Analysis)
Thermochemical Properties

動力學性質計算
Reaction Dynamics

激發態計算 參考文獻：J. Am. Chem. Soc. 2015, 137, 14349−14357.
Electronic Excited States

多階電子結構理論
Multi-Level Electronic Structure Theory

溶劑效應
Solvation Effects

電子密度圖
Electron Density Plot

計算化學課程作業網頁 (Exercise Page)

其他課程相關資源 (Course-Related Resources)：　

1.         分子結構模擬微課程 (Molecular Modeling Course Page)

2.         Gaussian 09 訓練課程 (Gaussian 09 Training Courses)

3.         電子密度圖的繪製 (Plotting Electron Density Map)

4.         量化計算入門 (Tutorial for Quantum Chemical Calculation)

5.         G09@NCCU

6.         物化課程網頁 (Physical Chemistry I)

7.         化數課程網頁 (Mathematics in Chemistry)

8.         從原子到宇宙課程網頁 (From Atoms to the Universe)

9.       宇宙的起源 (Origin of the Universe)

參考書 (References)：

1.               Encyclopedia of Computational Chemistry, Wiley. 

2.               Christopher J. Cramer, Essential of Computational Chemistry, Theories and Models, 2nd Edition, Wiley 2004.

3.               Frank Jensen, Introduction to Computational Chemistry, 2nd Edition, Wiley 2006.

4.               Ira N. Levine, Quantum Chemistry, 5th Edition, Prentice Hall, 2000.

5.               Andrew R. Leach, Molecular Modelling, 2nd Edition, Prentice Hall 2001.

6.               Mark A. Ratner, George C. Schatz, Introduction to Quantum Mechanics in Chemistry, Prentice Hall 2001.

 

課程中使用到的網頁 (Useful Web Pages)

1.               NIST Computational Chemistry Comparison and Benchmark DataBase

2.               NIST Chemistry Webbook

3.               NIST Atomic Spectra Database

4.               WebElements

5.               EMSL Gaussian Basis Set Library

6.               Minnesota Database 2.0

7.               NIST Ground Levels and Ionization Energies for the Neutral Atoms

8.               Atomic Electron Affinity in Wikipedia data page

9.               Gaussian, Inc.

10.            Wavefunction, Inc.