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內容簡介

2003年第1版以來直到2009年底的重要進展，都已納入本書新版中。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）都輔以其扼要的曆史背景和**科學傢的人物介紹。計算化學基礎理論構架的闡述都配以清晰的計算實例。增加瞭第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，啓發深入思考。使得本書不僅是教科書，還是一部極具參考價值的科學著作。本書特彆適閤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。

目錄

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
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 Calculations
6.1 Perspective
6.2 The Basic Principles of SCF Semiempirical Methods
6.2.1 Preliminaries
6.2.2 The Pariser-Parr-Pople （PPP） Method
6.2.3 The Complete Neglect of Differential Overlap （CNDO） Method
6.2.4 The Intermediate Neglect of Differential Overlap （INDO） Method
6.2.5 The Neglect of Diatomic Differential Overlap （NDDO） Methods
6.3 Applications of Semiempirical Methods
6.3.1 Geometries
6.3.2 Energies
6.3.3 Frequencies and Vibrational Spectra
6.3.4 Properties Arising from Electron Distribution： Dipole Moments， Charges， Bond Orders
6.3.5 Miscellaneous Properties-UV Spectra， Ionization Energies and Electron Affinities
6.3.6 Visualization
6.3.7 Some General Remarks
6.4 Strengths and Weaknesses of Semiempirical Methods
6.4.1 Strengths
6.4.2 Weaknesses
6.5 Summary
References
Easier Questions
Harder Questions

7 Density Functional Calculations
7.1 Perspective
7.2 The Basic Principles of Density Functional Theory
7.2.1 Preliminaries
7.2.2 Forerunners to Current DFT Methods
7.2.3 Current DFT Methods： The Kohn-Sham Approach
7.3 Applications of Density Functional Theory
7.3.1 Geometries
7.3.2 Energies
7.3.3 Frequencies and Vibrational Spectra
7.3.4 Properties Arising from Electron Distribution-Dipole Moments， Charges， Bond Orders， Atoms-in-Molecules
7.3.5 Miscellaneous Properties-UV and NMR Spectra， Ionization Energies and Electron Affinities， Electronegativity，
Hardness， Softness and the Fukui Function
7.3.6 Visualization
7.4 Strengths and Weaknesses of DFT
7.4.1 Strengths
7.4.2 Weaknesses
7.5 Summary
References
Easier Questions
Harder Questions

8 Some "Special" Topics： Solvation， Singlet Diradicals， A Note on Heavy Atoms and Transition Metals
8.1 Solvation
8.1.1 Perspective
8.1.2 Ways of Treating Solvation
8.2 Singlet Diradicals
8.2.1 Perspective
8.2.2 Problems with Singlet Diradicals and Model Chemistries
8.2.3 （1） Singlet Diradicals： Beyond Model Chemistries.
（2） Complete Active Space Calculations （CAS）
8.3 A Note on Heavy Atoms and Transition Metals
8.3.1 Perspective
8.3.2 Heavy Atoms and Relativistic Corrections
8.3.3 Some Heavy Atom Calculations
8.3.4 Transition Metals
8.4 Summary
References
Solvation
Easier Questions
Harder Questions
Singlet Diradicals
Easier Questions
Harder Questions
Heavy Atoms and Transition Metals
Easier Questions
Harder Questions

9 Selected Literature Highlights， Books， Websites， Software and Hardware
9.1 From the Literature
9.1.1 Molecules
9.1.2 Mechanisms
9.1.3 Concepts
9.2 To the Literature
9.2.1 Books
9.2.2 Websites for Computational Chemistry in General
9.3 Software and Hardware
9.3.1 Software
9.3.2 Hardware
9.3.3 Postscript
References
Answers
Index
計算化學-分子和量子力學理論及應用導論（第2版） 下載 mobi epub pdf txt 電子書

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