重要的概念（例如，分子力學，從頭計算、半經(jīng)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(chǔ)理論構(gòu)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(nèi)容，例如，溶劑化效應(yīng)，如何做CASSCF計算，過渡元素等。每章章末附有習題，用于測試讀者的理解程度。至于較難的習題，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(guān)鍵論點的基礎(chǔ)，啟發(fā)深入思考。使得《國外化學經(jīng)典教材系列（影印版）·計算化學：分子和量子力學理論及應(yīng)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。
《國外化學經(jīng)典教材系列（影印版）·計算化學：分子和量子力學理論及應(yīng)用導論（原著第2版）》特別適合計算化學和理論化學專業(yè)的高年級本科生和研究生、科研院所和企業(yè)從事計算化學相關(guān)領(lǐng)域的專業(yè)人員，同時也可用于自學和指導用書。
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
3.31 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 andNucleic Acids）
3.3.4 To Generate the Potential Energy Function Under Which Molecules Move, for Molecular Dynamics or Monte Carlo Calculations
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
3.61 Strengths
3.62 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
4.2.4 The Nuclear Atom
4.2.5 The Bohr Atom N
4.2.6 The Wave Mechanical Atom and the Schrodinger Equation
4.3 The Application of the Schrodinger Equation to Chemistry by Huckel
4.3.1 Introduction
4.3.2 Hybridization
4.3.3 Matrices and Determinants
4.3.4 The Simple Huckel Method - Theory
4.3.5 The Simple Huckel Method - Applications
4.3.6 Strengths and Weaknesses of the Simple Huckel Method
4.3.7 The Determinant Method of Calculating the Huckel c's and Energy Levels
4.4 The Extended Huckel Method
4.4.1 Theory
4.4.2 An Illustration of the EHM: the Ptotonated Helium Molecule
4.4.3 The Extended Huckel Method - Applications
4.4.4 Strengths and Weaknesses of the Extended Huckel Method
4.5. Summary
References
Easier Questions
Harder Questions
5 Ab initio Calculations,N
5.1 Perspective N N
5.2 The Basic Ptinciples of the Ab initio Method
5.2.1 Preliminaries
5.2.2 The Hartree SCF Method
5.2.3 The Hartree-Fock Equations
5.3 Basis Sets
5.3.1 Introduction
5.3.2 Gaussian Functions; Basis Set Preliminaries; Direct SCF
5.3.3 Types of Basis Sets and Their Uses
5.4 Post-Hartree-Fock Calculations: Electron Correlation
5.4.1 Electron Correlation
5.4.2 The MOller-Plesset Approach to Electron Correlation
5.4.3 The Configuration Interaction Approach To Electron Correlation - The Coupled Cluster Method
5.5 Applications of the Ab initio Method
5.5.1 Geometries
5.5.2 Energies
5.5.3 Frequencies and Vibrational Spectra
5.5.4 Properties Arising from Electron Distribution: Dipole Moments, Charges, Bond Orders, Electrostatic Potentials,
Atoms-in-Molecules （AIM）
5.5.5 Miscellaneous Properties - UV and NMR Spectra, Ionization Energies, and Electron Affinities
5.5.6 Visualhation
5.6 Strengths and Weaknesses of Ab initio Calculations
5.6.1 Strengths
5.6.2 Weaknesses
5.7 Summary
References N
Easier Questions
Harder Questions
……
6 Semiempirical Calcul
新書資訊