计算化学 分子和量子力学理论及应用导论 英文【2025|PDF|Epub|mobi|kindle电子书版本百度云盘下载】

计算化学 分子和量子力学理论及应用导论 英文PDF格式电子书版下载

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1 An Outline of What Computational Chemistry Is All About1

1.1 What You Can Do with Computational Chemistry1

1.2 The Tools of Computational Chemistry2

1.3 Putting It All Together3

1.4 The Philosophy of Computational Chemistry4

1.5 Summary5

References5

Easier Questions6

Harder Questions7

2 The Concept of the Potential Energy Surface9

2.1 Perspective9

2.2 Stationary Points13

2.3 The Born-Oppenheimer Approximation21

2.4 Geometry Optimization23

2.5 Stationary Points and Normal-Mode Vibrations-Zero Point Energy30

2.6 Symmetry36

2.7 Summary39

References40

Easier Questions42

Harder Questions42

3 Molecular Mechanics45

3.1 Perspective45

3.2 The Basic Principles of Molecular Mechanics48

3.2.1 Developing a Forcefield48

3.2.2 Parameterizing a Forcefield53

3.2.3 A Calculation Using Our Forcefield57

3.3 Examples of the Use of Molecular Mechanics60

3.3.1 To Obtain Reasonable Input Geometries for Lengthier（Ab Initio，Semiempirical or Density Functional）Kinds of Calculations61

3.3.2 To Obtain Good Geometries（and Perhaps Energies）for Small-to Medium-Sized Molecules64

3.3.3 To Calculate the Geometries and Energies of Very Large Molecules，Usually Polymeric Biomolecules（Proteins and Nucleic Acids）65

3.3.4 To Generate the Potential Energy Function Under Which Molecules Move，for Molecular Dynamics or Monte Carlo Calculations65

3.3.5 As a（Usually Quick）Guide to the Feasibility of，or Likely Outcome of，Reactions in Organic Synthesis66

3.4 Geometries Calculated by MM67

3.5 Frequencies and Vibrational Spectra Calculated by MM72

3.6 Strengths and Weaknesses of Molecular Mechanics73

3.6.1 Strengths73

3.6.2 Weaknesses74

3.7 Summary78

References79

Easier Questions82

Harder Questions82

4 Introduction to Quantum Mechanics in Computational Chemistry85

4.1 Perspective85

4.2 The Development of Quantum Mechanics.The Schr？dinger Equation87

4.2.1 The Origins of Quantum Theory：Blackbody Radiation and the Photoelectric Effect87

4.2.2 Radioactivity91

4.2.3 Relativity91

4.2.4 The Nuclear Atom92

4.2.5 The Bohr Atom94

4.2.6 The Wave Mechanical Atom and the Schr？dinger Equation96

4.3 The Application of the Schr？dinger Equation to Chemistry by Hückel102

4.3.1 Introduction102

4.3.2 Hybridization103

4.3.3 Matrices and Determinants108

4.3.4 The Simple Hückel Method-Theory118

4.3.5 The Simple Hückel Method-Applications133

4.3.6 Strengths and Weaknesses of the Simple Hückel Method144

4.3.7 The Determinant Method of Calculating the Hückel c’s and Energy Levels146

4.4 The Extended Hückel Method152

4.4.1 Theory152

4.4.2 An Illustration of the EHM：the Protonated Helium Molecule160

4.4.3 The Extended Hückel Method-Applications163

4.4.4 Strengths and Weaknesses of the Extended Hückel Method164

4.5 Summary165

References168

Easier Questions172

Harder Questions172

5 Ab initio Calculations175

5.1 Perspective175

5.2 The Basic Principles of the Ab initio Method176

5.2.1 Preliminaries176

5.2.2 The Hartree SCF Method177

5.2.3 The Hartree-Fock Equations181

5.3 Basis Sets232

5.3.1 Introduction232

5.3.2 Gaussian Functions;Basis Set Preliminaries;Direct SCF233

5.3.3 Types of Basis Sets and Their Uses238

5.4 Post-Hartree-Fock Calculations：Electron Correlation255

5.4.1 Electron Correlation255

5.4.2 The M？ller-Plesset Approach to Electron Correlation261

5.4.3 The Configuration Interaction Approach To Electron Correlation-The Coupled Cluster Method269

5.5 Applications of the Ab initio Method281

5.5.1 Geometries281

5.5.2 Energies291

5.5.3 Frequencies and Vibrational Spectra332

5.5.4 Properties Arising from Electron Distribution：Dipole Moments，Charges，Bond Orders，Electrostatic Potentials，Atoms-in-Molecules（AIM）337

5.5.5 Miscellaneous Properties-UV and NMR Spectra，Ionization Energies，and Electron Affinities359

5.5.6 Visualization364

5.6 Strengths and Weaknesses of Ab initio Calculations372

5.6.1 Strengths372

5.6.2 Weaknesses372

5.7 Summary373

References373

Easier Questions388

Harder Questions389

6 Semiempirical Calculations391

6.1 Perspective391

6.2 The Basic Principles of SCF Semiempirical Methods393

6.2.1 Preliminaries393

6.2.2 The Pariser-Parr-Pople（PPP）Method396

6.2.3 The Complete Neglect of Differential Overlap（CNDO）Method398

6.2.4 The Intermediate Neglect of Differential Overlap（INDO）Method399

6.2.5 The Neglect of Diatomic Differential Overlap（NDDO）Methods400

6.3 Applications of Semiempirical Methods412

6.3.1 Geometries412

6.3.2 Energies419

6.3.3 Frequencies and Vibrational Spectra423

6.3.4 Properties Arising from Electron Distribution：Dipole Moments，Charges，Bond Orders426

6.3.5 Miscellaneous Properties-UV Spectra，Ionization Energies，and Electron Affinities431

6.3.6 Visualization434

6.3.7 Some General Remarks435

6.4 Strengths and Weaknesses of Semiempirical Methods436

6.4.1 Strengths436

6.4.2 Weaknesses436

6.5 Summary437

References438

Easier Questions443

Harder Questions443

7 Density Functional Calculations445

7.1 Perspective445

7.2 The Basic Principles of Density Functional Theory447

7.2.1 Preliminaries447

7.2.2 Forerunners to Current DFT Methods448

7.2.3 Current DFT Methods：The Kohn-Sham Approach449

7.3 Applications of Density Functional Theory467

7.3.1 Geometries468

7.3.2 Energies477

7.3.3 Frequencies and Vibrational Spectra484

7.3.4 Properties Arising from Electron Distribution-Dipole Moments，Charges，Bond Orders，Atoms-in-Molecules487

7.3.5 Miscellaneous Properties-UV and NMR Spectra，Ionization Energies and Electron Affinities，Electronegativity，Hardness，Softness and the Fukui Function491

7.3.6 Visualization509

7.4 Strengths and Weaknesses of DFT509

7.4.1 Strengths509

7.4.2 Weaknesses510

7.5 Summary510

References512

Easier Questions518

Harder Questions518

8 Some“Special”Topics：Solvation，Singlet Diradicals，A Note on Heavy Atoms and Transition Metals521

8.1 Solvation521

8.1.1 Perspective522

8.1.2 Ways of Treating Solvation522

8.2 Singlet Diradicals535

8.2.1 Perspective535

8.2.2 Problems with Singlet Diradicals and Model Chemistries535

8.2.3 （1）Singlet Diradicals：Beyond Model Chemistries.（2）Complete Active Space Calculations（CAS）537

8.3 A Note on Heavy Atoms and Transition Metals547

8.3.1 Perspective547

8.3.2 Heavy Atoms and Relativistic Corrections548

8.3.3 Some Heavy Atom Calculations549

8.3.4 Transition Metals550

8.4 Summary552

References553

Solvation558

Easier Questions558

Harder Questions558

Singlet Diradicals558

Easier Questions558

Harder Questions559

Heavy Atoms and Transition Metals559

Easier Questions559

Harder Questions560

9 Selected Literature Highlights，Books，Websites，Software and Hardware561

9.1 From the Literature561

9.1.1 Molecules561

9.1.2 Mechanisms566

9.1.3 Concepts568

9.2 To the Literature572

9.2.1 Books572

9.2.2 Websites for Computational Chemistry in General576

9.3 Software and Hardware577

9.3.1 Software577

9.3.2 Hardware581

9.3.3 Postscript582

References582

Answers585

Index655