重要的概念（例如，分子力學，從頭計算、半經
驗及密度泛函理論）都輔以其扼要的歷史背景和頂尖
科。學家的人物介紹。計算化學基礎理論構架的闡述
都配以清晰的計算實例。2003年第1版以來直到2009
年底的學科重要進展，都已納入本版中。增加了第1
版未涉及的內容，例如，溶劑化效應，如何做CASSCF
計算，過渡元素等。每章章末附有習題，用於測試讀
者的理解程度。至於較難的習題，其中有些沒有直接
明確解的，可到書末尋找答案。附有大量參考文獻，
可以幫助讀者核查所有關鍵論點的基礎，啟發深入思
考。使得《計算化學：分子和量子力學理論及應用導
論(原著第2版)》不僅是教科書，還是一部極具參考
價值的科學著作。
裡沃斯所著的《計算化學--分子和量子力學理論
及應用導論(原著第2版影印版)》特別適合計算化學
和理論化學專業的高年級本科生和研究生、科研院所
和企業從事計算化學相關領域的專業人員，同時也可
用於自學和指導用書。

1 An Outline of What Computational Chemistry Is All About
1.1 What You Can Do with Computational Chemistry,
1.2 The Tools of Computational Chemistry
1.3 Putting It All Together
1.4 The Plulosophy of Computational Chemistry
1.5 Summary
References
Easier Questions
Harder Questions
2 The Concept of the Potential Energy Surface
2.1 Perspective
2.2 Stationary Points
2.3 The Born-Oppenheimer Approximation
2.4 Geometry Optimization
2.5 Stationary Points and Normal-Mode Vibrations - Zero Point Energy
2.6 Symmetry
2.7 Summary
References
Easier Questions
Harder Questions
3 Molecular Mecbanics
3.1 Perspective
3.2 The Basic Principles of Molecular Mechanics
3.2.1 Developing a Forcefield
3.2.2 Parameterizing a Forcefield
3.2.3 A Calculation Using Our Forcefield
3.3 Examples of the Use of Molecular Mechanics
3.3.1 To Obtain Reasonable Input Geometries for Lengthier(Ab Initio, Semiempirical or Density Functional) Kinds of
Calculations
3.3.2 To Obtain Good Geometries (and Perhaps Energies)for Small- to Medium-Sized Molecules
3.3.3 To Calculate the Geometries and Energies of Very Large Molecules, Usually Polymeric Biomolecules (Proteins
and Nucleic Acids)
3.3.4 To Generate the Potential Energy Function Under Which Molecules Move, for Molecular Dynamics or Monte Carlo
alculations
3.3.5 As a (Usually Quick) Gu ide to the Feasibility of, or Likely Outcome of, Reactions in Organic Synthesis
3.4 Geometries Calculated by MM
3.5 Frequencies and Vibrational Spectra Calculated by MM
3.6 Strengths and Weaknesses of Molecular Mechanics
3.6.1 Strengths
3.6.2 Weaknesses
3.7 Summary
References
Easier Questions
Harder Questions
4 Introduction to Quantum Mechanics in Computational Chemistry
4.1 Perspective
4.2 The Development of Quantum Mechanics The Schrodinger Equation ,
4.2.1 The Origins of Quantum Theory: Blackbody Radiation and the Photoelectric Effect
4.2.2 Radioactivity
4.2.3 Relativity