Quantum chemistry: a unified approach
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| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
London
Imperial College Press
2012
|
| Edition: | 2. ed. |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | XVI, 313 S. Ill., graph. Darst. |
| ISBN: | 9781848167469 1848167466 |
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Record in the Search Index
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|---|---|
| adam_text | Titel: Quantum chemistry
Autor: Cook, David B
Jahr: 2012
Contents
Preface to the Second Edition xi
Preface xiii
Acknowledgments xv
1. How Science Deals with Complex Problems 1
1.1 Introduction: Levéis in Science............... 2
1.2 What Are Molecules Made of?............... 4
1.3 Interactions Between Atoms................. 6
1.4 The Simplest Examples: H2 and LiH............ 8
1.4.1 The hydrogen molecule............... 8
1.4.2 The lithium hydride molecule........... 10
1.4.2.1 What about the other Li electrons?..... 13
1.4.2.2 What about the nuclear repulsions?..... 14
1.4.3 Comments on H2 and LiH............. 14
1.5 How to Proceed?....................... 15
1.6 Assignment for Chapter 1.................. 17
Appendix A How to Interpret 3D Contours 19
A.l Thinking in 3D........................ 19
A.2 The Electron Distribution of the Lithium 2s Electron . . 22
A.2.1 How does tbis relate to the text-book orbitals . 25
A.2.2 What if the distribution is not spherical?..... 25
Appendix B Must We Use Quantum Theory? 29
vi Contents
B.l Connections to Laws of Nature............... 29
B.2 Stable Molecules....................... 30
B.3 The Equipartition of Energy ................ 31
B.4 Quantum Summary..................... 33
2. What We Know About Atoms and Molecules 35
2.1 Atomic Electronic Structure................. 35
2.1.1 The hydrogen atom................. 36
2.1.2 Many-electron atoms................ 39
2.1.3 The Pauli principie................. 40
2.1.3.1 Statement of the Pauli principie....... 41
2.2 Using the Atomic Energy-Level Scheme.......... 41
2.2.1 Current summary for atoms............ 46
2.3 Empirical Chemistry..................... 47
2.4 Assignment for Chapter 2.................. 50
Appendix C The Interpretation of Orbitals 53
C.l What is an Orbital?..................... 53
C.2 Orbitals: Atomic and Molecular............... 56
3. A Strategy for Electronic Structure 57
3.1 Review ............................ 57
3.2 Lithium Hydride Again................... 60
3.2.1 Polarisation and hybrid AOs............ 61
3.2.2 Molecular orbitals.................. 63
3.2.2.1 Quick summary................ 67
3.3 Assignment for Chapter 3.................. 69
Appendix D Is Hybridisation a Real Process? 71
4. The Pauli Principie and Orbitals 73
4.1 A Difficulty with Helium .................. 74
4.2 When are Orbitals Mutually Exclusive?.......... 77
4.3 Does this Work for AOs?.................. 79
4.4 The Helium Molecule ? Again............... 82
4.5 The Role of Atomic Orbitals in Valence Theory...... 85
4.6 Current Summary for LiH and He25............ 87
4.7 Assignment for Chapter 4.................. 88
5. A Model Polyatomic: Methane 89
Contents vii
5.1 The Methane Molecule: CH4................ 90
5.2 The Electronic Structure of Methane............ 91
5.3 The Shape of the Methane Molecule............ 93
5.4 What About the Pauli principie?.............. 94
5.4.1 Preliminary summary for methane......... 96
5.5 The Chemist s Description of Methane........... 96
5.5.1 How to use these structures: the valence bond
method........................ 98
5.6 Summary for Methane.................... 101
5.7 Assignment for Chapter 5.................. 102
Appendix E Valence as Electron Spin Pairing 103
6. Lone Pairs of Electrons 107
6.1 Why are Not All Electrons Involved in Bonding...... 108
6.2 What is a Lone Pair? .................... 110
6.2.1 The ammonia molecule............... 111
6.2.2 The water molecule................. 115
6.3 The Shapes of Simple Molecules.............. 116
6.3.1 The water molecule ? again............ 117
6.4 Reactions of Lone Pairs.................. 119
6.5 A Working Summary .................... 120
6.6 Assignment for Chapter 6.................. 120
7. Organic Molecules with Multiple Bonds 123
7.1 Double and Triple Bonds.................. 124
7.2 The Possibilities....................... 126
7.3 Ethene and Methanal.................... 128
7.4 The Double Bond in Ethene and Methanal........ 130
7.4.1 Sigma (a) and Pi (it) notation in planar
molecules....................... 131
7.5 The er and w Orbitals in C2H4 and CH20......... 133
7.5.1 Ethene contours................... 134
7.5.2 Methanal contours ................. 135
7.5.3 Relative energies of the two bonds......... 138
7.6 Reactivity of a Double Bond................ 138
7.7 Multiple Bonds in General ................. 139
7.8 Assignment for Chapter 7.................. 140
8. Molecular Symmetry 143
viii Contents
8.1 The Question of Symmetry................. 144
8.2 Symmetry: Generalisation.................. 146
8.3 Case Studies: H2O and Benzene .............. 147
8.3.1 The H20 molecule ................. 147
8.3.2 The benzene a System ............... 151
8.4 Bond MOs and Symmetry MOs............... 153
8.5 A Cautionary Note...................... 154
8.6 Assignment for Chapter 8.................. 155
Appendix F Buridan s Ass and Molecular Symmetry 157
9. Diatomics with Multiple Bonds 161
9.1 Motivation.......................... 162
9.2 The Nitrogen Molecule: N2................. 162
9.2.1 Energies of the N2 MOs .............. 165
9.2.2 Symmetry and the N2 molecule.......... 168
9.3 The Carbon Monoxide Molecule: CO............ 169
9.4 Other Homonuclear Diatomics............... 171
9.4.1 The oxygen molecule: 02.............. 172
9.5 Lessons from Diatomics................... 174
9.6 Assignment for Chapter 9.................. 175
10. Dative Bonds 177
10.1 Introduction: Familiar Reactions.............. 177
10.1.1 Solvation ...................... 178
10.1.2 A reactive lone pair: the CO molecule....... 181
10.1.3 CO and transition-metal atoms.......... 183
10.2 The Dative Bond: Summary................. 184
10.3 Assignment for Chapter 10................. 185
11. Delocalised Electronic Substructures: Aromaticity 187
11.1 The Benzene Molecule.................... 187
11.2 Delocalised Electrons .................... 191
11.3 Environment-Insensitive n Substructures?......... 195
11.4 Nomenclatura and Summary................ 199
11.5 Assignment for Chapter 11................. 200
Appendix G Some Histórica! Considerations 203
G.l Introduction ......................... 203
Contents ix
G.2 The Hückel Model......................203
G.3 Commentary.........................205
G.4 Consequences.........................206
12. Organic and Inorganic Chemistry 209
12.1 Commentary on Results................... 209
12.2 Nitric Acid and Related Molecules............. 210
12.2.1 The nitrate ion NO¿ ................ 214
12.3 Carbonic Acid and Carbonates............... 216
12.4 Sulphuric Acid and Sulphates................ 216
12.5 Assignment for Chapter 12................. 217
13. Further Down the Periodic Table 219
13.1 The Effect of Increasing Atomic Number ......... 220
13.2 The Possible Demise of Lone Pairs............. 221
13.3 A Particular Case: Sulphur................. 222
13.4 The General Case: Hypervalence ............. 224
13.4.1 Single or double bonds?...............226
13.4.2 The steric effect...................227
13.5 How to Describe These Bonds?...............228
13.5.1 A comparison: 16 valence electrons........230
13.6 An Updated Summary....................234
13.7 Assignment for Chapter 13.................235
14. Reconsidering Empirical Rules 237
14.1 Limitations of the Octet Rule................ 237
14.2 The Basis of the Octet Rule................. 238
14.3 Population Analysis..................... 241
14.4 Resonance and Resonance Hybrids............. 244
14.5 Oxidation Number...................... 245
14.6 Summary for Number Rules................. 248
14.7 Assignment for Chapter 14................. 249
15. Mavericks and Other Lawbreakers 251
15.1 Exceptions to the Rules...................252
15.2 Boron Hydrides and Bridges ................253
15.2.1 The expected Compound: BH3...........254
15.2.2 The Compounds which are found..........255
x Contents
15.2.3 Bridged, three-centre bonds............ 255
15.3 Other Three-Centre Bonds?................. 258
15.4 Metals and Crystals..................... 261
15.4.1 Metals........................ 261
15.4.2 Crystals....................... 263
15.5 The Hydrogen Bond..................... 264
15.6 Lawbreakers?......................... 265
15.7 Assignment for Chapter 15................. 266
16. The Transition Elements 267
16.1 The Background....................... 268
16.2 Transition Metals: Effects of d Electrons......... 269
16.3 Screening in the Electronic Structure of Atoms..... 270
16.4 History and Apology..................... 273
16.4.1 The crystal model................. 273
16.4.2 The molecular orbital model............ 274
16.4.3 The chemical model................ 277
16.4.4 Apology....................... 278
16.5 Comments .......................... 279
16.6 Assignment for Chapter 16................. 281
17. Omissions and Conclusions 283
17.1 Omissions........................... 284
17.1.1 Intermolecular forces................ 284
17.1.2 Chemical reactions................. 284
17.2 Conclusions.......................... 287
17.3 Assignment for Chapter 17................. 288
Appendix H The Pauli Principie, Spin and Electron Repulsion 289
H.l Pauli and Electron Interactions............... 289
H.2 Effects of Electron Spin .................. 291
H.3 Three Types of Spin Alignment............... 293
Appendix I A Note About Unoccupied MOs 295
Help with the Assignments 299
Index 309
|
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| spelling | Cook, David B. Verfasser aut Quantum chemistry a unified approach David B. Cook 2. ed. London Imperial College Press 2012 XVI, 313 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Quantenchemie (DE-588)4047979-1 gnd rswk-swf (DE-588)4123623-3 Lehrbuch gnd-content Quantenchemie (DE-588)4047979-1 s SWB HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025003871&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
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| title | Quantum chemistry a unified approach |
| title_auth | Quantum chemistry a unified approach |
| title_exact_search | Quantum chemistry a unified approach |
| title_full | Quantum chemistry a unified approach David B. Cook |
| title_fullStr | Quantum chemistry a unified approach David B. Cook |
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| title_short | Quantum chemistry |
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