分子结构理论 英文版【2025|PDF|Epub|mobi|kindle电子书版本百度云盘下载】

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Chapter 1 Quantum Theory1

1.1 Classical Description of Particles and Waves2

1.1.1 Newtonian mechanics2

1.1.2 Waves3

1.2 Particle Behaviors of Waves6

1.2.1 Black-body radiation6

1.2.2 Photoelectric effect7

1.3 The Wave Behaviors of Particles9

1.3.1 The de Broglie hypothesis9

1.3.2 Electron diffraction9

1.3.3 The uncertainty principle11

1.4.1 Wave functions13

1.4 The Schr?dinger Equation13

1.4.2 The Schr?dinger equation15

1.4.3 Dynamical variables and expectation values17

1.4.4 The stationary state18

1.5 Simple Systems19

1.5.1 One-dimensional free particles19

1.5.2 Particles in one-dimensional potential box20

1.5.3 Particles in three-dimensional potential box25

Appendix 1.1 Operators and Hermitian Operators27

Appendix 1.2 Physical Constants and Conversion Factors of Energy Units30

Exercises31

Chapter 2 Atoms35

2.1 The Hydrogen Atom36

2.1.1 The Schrodinger equation36

2.1.2 Angular wave functions38

2.1.3 Angular momentum43

2.1.4 Radial wave functions45

2.1.5 Energy levels and wave functions47

2.2 Helium Atom50

2.2.1 Atomic units50

2.2.2 The orbital approximation50

2.2.3 Electron shielding effect52

2.2.4 The repulsive potential53

2.3 Pauli Exclusion Principle54

2.3.1 The spin of electrons54

2.3.2 Pauli exclusion principle55

2.3.3 Hund rule57

2.4.1 Configuration58

2.4 Many-Electron Atoms58

2.4.2 Slater orbitals59

2.4.3 Terms60

2.4.4 The term energy61

2.4.5 Terms of(np)262

Appendix 2.1 Operators in Spherical Polar Coordinates65

Exercises68

Chapter 3 Diatomic Molecules71

3.1 The Interactions between Atoms72

3.2 Hydrogen Molecular Ion and Hydrogen Molecule76

3.2.1 Symmetry of homonuclear diatomics76

3.2.2 The LCAO scheme79

3.2.3 The hydrogen molecule83

3.3.1 The variation method85

3.3 Molecular Orbital(MO)Method85

3.3.2 The simple molecular orbital method87

3.3.3 The principles of bonding88

3.4 Homonuclear Diatomic Molecules90

3.4.1 Construction and classification of molecular orbitals90

3.4.2 Energy level sequences93

3.4.3 The orbital symmetry correlation94

3.4.4 The ground state96

3.5 Heteronuclear Diatomic Molecules98

3.5.1 The comparison with homonuclear diatomics98

3.5.2 A review on the correlation diagram101

3.6 The Valence Bond(VB)Method102

3.6.1 The wave function of H2102

3.6.2 The valence bond method104

3.6.3 The diatomic molecules107

3.6.4 The relationship between the molecular orbital approximation and the valence bond approximation108

Appendix 3.1 The Evaluation of Integrals in the Treatment of H2+110

Exercises111

Chapter 4 Symmetry and Group Theory115

4.1 Symmetry Operations and Symmetry Elements116

4.1.1 Geometrical significance116

4.1.2 Multiplication of symmetry operations117

4.2 Matrix Representation and Properties of Symmetry Operations118

4.2.1 Matrix representation118

4.2.2 Properties of symmetry operations123

4.3 The Group125

4.3.1 Definition125

4.3.2 Conjugate classes126

4.4 Classification of Point Groups127

4.4.1 The cyclic group127

4.4.2 Acyclic groups involving a rotational symmetry axis128

4.4.3 Point groups with several rotational symmetry axes129

4.4.4 Point groups of linear molecules130

4.4.5 Symmetries of molecules131

4.5 Group Representations131

4.5.1 Reducible and irreducible representations131

4.5.2 Properties of irreducible representations133

4.6 Group Theory and Wave Functions136

4.6.1 Symmetry of wave functions136

4.6.2 Symmetry and molecular orbitals137

4.6.3 Direct product141

Appendix 4.1 Character Tables of Some Typical Point Groups143

Exercises148

Chapter 5 Polyatomic Molecules152

5.1 Molecular Orbitals and Energy Levels153

5.1.1 Introduction153

5.1.2 H2O154

5.1.3 BH3158

5.1.4 CH4159

5.1.5 C2H4161

5.2 Molecular Geometry163

5.2.1 Walsh rule163

5.2.2 AH2164

5.2.3 AH3165

5.2.4 Other types of molecules166

5.3.1 Localization of chemical bond167

5.3 Valence Bond Orbitals167

5.3.2 The influence of hybridization on bond angles168

5.3.3 sp-hybridization170

5.3.4 sp2-hybridization171

5.3.5 sp3-hybridization173

5.3.6 Hydrocarbons175

5.3.7 Non-equivalent hybridization176

5.4 The Bond Lengths177

5.4.1 Experimental data177

5.4.2 Variation of C-H bond length178

5.4.3 C-C bond lengths and hybridizations179

5.5 Valence-Shell Electron Pair Repulsion(VSEPR)Theory181

5.5.1 The VSEPR rule181

5.5.2 The lone-pair orbitals and molecular geometry183

Exercises184

Chapter 6 Conjugated Molecules187

6.1 The Hückel Molecular Orbital Method189

6.1.1 The Hückel theory189

6.1.2 Linear polyenes191

6.1.3 The cyclic polyenes195

6.2 More about Energy Levels and Molecular Orbitals199

6.2.1 Bound and sum of energy levels199

6.2.2 Alternant hydrocarbons200

6.3 Electron Densities and Bond Orders203

6.3.1 Atomic charges203

6.3.2 Bond orders204

6.3.3 Free valence206

6.4.1 The resonance energy207

6.4 Aromaticity207

6.4.2 The eight-parameter scheme209

6.4.3 The five-parameter scheme210

6.5 Chemical Reactions211

6.5.1 Frontier orbitals211

6.5.2 Odd alternants215

6.5.3 Orientation of electrophilic aromatic substitution216

6.5.4 Pericyclic reactions217

6.6 Conjugated Molecules Containing Hetero-atoms221

Exercises223

Chapter 7 Transition-Metal Complexes227

7.1 Atoms and Orbitals in Electrostatic Field229

7.1.1 Square ligand field229

7.1.2 Octahedral field230

7.2 Group Theoretical Analysis233

7.2.1 Orbitals233

7.2.2 Splitting of terms236

7.2.3 The strong field scheme238

7.2.4 The correlation diagram241

7.3 Optical Spectra and Magnetic Properties243

7.3.1 The absorption spectra243

7.3.2 The spectrochemical sequence245

7.3.3 High-spin and low-spin complexes246

7.4 Stereochemistry249

7.4.1 Lower coordinations249

7.4.2 Jahn-Teller distortion251

7.5.1 б-bonding253

7.5 Molecular Orbital Treatment253

7.5.2 d2sp3 hybridization256

7.5.3 Eighteen-electron rule257

7.6 π-Bonding and Covalent Complexes259

7.6.1 Picture of π-bonding259

7.6.2 π-ligands and related complexes260

Exercises264

Chapter 8 Cluster Compounds and Bare Clusters267

8.1 Main Group Cluster Compounds269

8.1.1 Polyhedral hydrocarbons CnHn269

8.1.2 Boron hydrides270

8.2 The Three-Center Bond272

8.3.1 B6H?277

8.3 Molecular Orbital Treatment277

8.3.2 B5H9(B5H?)280

8.3.3 Main group cluster compounds and clusters282

8.4 Transition-Metal Cluster Compounds283

8.4.1 Tri-degree cores283

8.4.2 Isolobal similarity285

8.4.3 Electron counting rules286

8.4.4 Capped polyhedra288

8.4.5 Conjunctive cluster molecules289

8.5 Metalloboranes and Organometallic Cluster Molecules291

8.5.1 Mixed-type cluster molecules291

8.5.2 Conjunctive mixed-type cluster molecules293

8.5.3 Inconformity to 18-electron rule294

8.6.1 Introductory remarks295

8.6 Bare Clusters295

8.6.2 Alkali-metal clusters296

8.6.3 Carbon clusters299

Exercises302

Chapter 9 The Solids304

9.1 Electrons in Long-Chain Molecules306

9.1.1 Model molecules306

9.1.2 The group Cn307

9.1.3 Energy levels and energy bands309

9.2 Bands and Bloch Functions311

9.2.1 The Bloch function311

9.2.2 The meaning of k312

9.2.3 Bands314

9.3.1 Band structures317

9.3 A Survey of Polymer Chains317

9.3.2 K2Pt(CN)4319

9.3.3 The Fermi energy323

9.4 The Density of States323

9.5 The Peierls Distortion325

9.5.1 Dimeric unit325

9.5.2 Peierls distortion328

9.6 The Two-Dimensional Lattices330

9.6.1 Bloch function330

9.6.2 The Brillouin zone332

9.6.3 The band structure333

Exercises337

References339

Index342