Quantum chemistry:
Saved in:
| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Boston
Pearson
[2014]
|
| Edition: | Seventh edition |
| Series: | Pearson advanced chemistry series
|
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Includes bibliographical references (pages 665-666) and index |
| Physical Description: | XI, 700 Seiten Illustrationen, Diagramme 26 cm |
| ISBN: | 0321803450 9780321803450 |
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MARC
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| 245 | 1 | 0 | |a Quantum chemistry |c Ira N. Levine |
| 250 | |a Seventh edition | ||
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Record in the Search Index
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|---|---|
| adam_text | Contents
Preface x
Chapter 1
The Schrödinger Equation 1
1.1 Quantum Chemistry 1
1.2 Historical Background of Quantum Mechanics 2
1.3 The Uncertainty Principle 6
1.4 The Time-Dependent Schrödinger Equation 7
1.5 The Time-Independent Schrödinger Equation 11
1.6 Probability 14
1.7 Complex Numbers 16
1.8 Units 17
1.9 Calculus 18
Summary 18
Problems 19
Chapter 2
The Particle in a Box 21
2.1 Differential Equations 21
2.2 Particle in a One-Dimensional Box
2.3 The Free Particle in One Dimension
2.4 Particle in a Rectangular Well 28
2.5 Tunneling 30
22
28
Summary 31
Problems 31
Chapter 3
Operators 34
3.1 Operators 34
3.2 Eigenfunctions and Eigenvalues 38
3.3 Operators and Quantum Mechanics 39
3.4 The Three-Dimensional, Many-Particle Schrodinger Equation
3.5 The Particle in a Three-Dimensional Box 47
3.6 Degeneracy 50
3.7 Average Values 51
3.8 Requirements for an Acceptable Wave Function 54
Summary 55
Problems 56
44
IV
Contents I V
Chapter 4
The Harmonic Oscillator 60
4.1 Power-Series Solution of Differential Equations 60
4.2 The One-Dimensional Harmonic Osci llator 62
4.3 Vibration of Diatomic Molecules 71
4.4 Numerical Solution, of the One-Dimensional Time-Independent Schrödinger Equation
Summary 84
Problems 84
74
Chapter 5
Angular Momentum
90
5.1 Simultaneous Specification of Several Properties 90
5.2 Vectors 94
5.3 Angular Momentum of a One-Particle System 99
5.4 The Ladder-Operator Method for Angular Momentum
Summary 114
Problems 115
110
Chapter 6
The Hydrogen Atom 118
6.1 The One-Particle Central-Force Problem 118
6.2 Noninteracting Particles and Separation of Variables 120
6.3 Reduction of the Two-Particle Problem to Two One-Particle Problems
6.4 The Two-Particle Rigid Rotor 124
6.5 The Hydrogen Atom 128
6.6 The Bound-State Hydrogen-Atom Wave Functions 135
6.7 Hydrogenlike Orbitals 143
6.8 The Zeeman Effect 147
6.9 Numerical Solution of the Radial Schrödinger Equation 149
Summary 150
Problems 151
121
Theorems of Quantum Mechanics 155
7.1 Notation 155
7.2 Hermitian Operators 156
7.3 Expansion in Terms of Eigenfunctions 161
7.4 Eigenfunctions of Commuting Operators 167
7.5 Parity 170
7.6 Measurement and the Superposition of States 172
7.7 Position Eigenfunctions 177
7.8 The Postulates of Quantum Mechanics 180
7.9 Measurement and the Interpretation of Quantum Mechanics
7.10 Matrices 187
184
Summary 191
Problems 191
vi I Contents
Chapter 8
The Variation Method 197
8.1 The Variation Theorem 197
8.2 Extension of the Variation Method 201
8.3 Determinants 202
8.4 Simultaneous Linear Equations 205
8.5 Linear Variation Functions 209
8.6 Matrices, Eigenvalues, and Eigenvectors
Summary 223
Problems 223
215
Perturbation Theory 232
9.1 Perturbation Theory 232
9.2 Nondegenerate Perturbation Theory 233
9.3 Perturbation Treatment of the Helium-Atom Ground State 238
9.4 Variation Treatments of the Ground State of Helium 242
9.5 Perturbation Theory for a Degenerate Energy Level 245
9.6 Simplification of the Secular Equation 248
9.7 Perturbation Treatment of the First Excited States of Helium 250
9.8 Time-Dependent Perturbation Theory 256
9.9 Interaction of Radiation and Matter 258
Summary 260
Problems 261
Chapter 10
Electron Spin and the Spin-Statistics Theorem
10.1 Electron Spin 265
10.2 Spin and the Hydrogen Atom 268
10.3 The Spin-Statistics Theorem 268
10.4 The Helium Atom 271
10.5 The Pauli Exclusion Principle 273
10.6 Slater Determinants 277
10.7 Perturbation Treatment of the Lithium Ground State 278
10.8 Variation Treatments of the Lithium Ground State 279
10.9 Spin Magnetic Moment 280
10.10 Ladder Operators for Electron Spin 283
Summary 285
Problems 285
Chapter 11
Many-Electron Atoms
289
11.1 The Hartree-Fock Self-Consistent-Field Method
11.2 Orbitals and the Periodic Table 295
11.3 Electron Corrélation 298
11.4 Addition of Angular Momenta 300
289
265
Contents I vii
11.5 Angular Momentum in Many-Electron Atoms 305
11.6 Spin-Orbit Interaction 316
11.7 The Atomic Hamiltonian 318
11.8 The Condon-Slater Rules 320
Summary 323
Problems 324
Chapter 12
Molecular Symmetry
328
12.1 Symmetry Elements and Operations
12.2 Symmetry Point Groups 335
Summary 341
Problems 342
328
Chapter 13
Electronic Structure of Diatomic Molecules 344
13.1 The Born-Oppenheimer Approximation 344
13.2 Nuclear Motion in Diatomic Molecules 347
13.3 Atomic Units 352
13.4 The Hydrogen Molecule Ion 353
13.5 Approximate Treatments of the H2 Ground Electronic State 357
13.6 Molecular Orbitals for H2 Excited States 365
13.7 MO Configurations of Homonuclear Diatomic Molecules 369
13.8 Electronic Terms of Diatomic Molecules 375
13.9 The Hydrogen Molecule 379
13.10 The Valence-Bond Treatment of H2 382
13.11 Comparison of the MO and VB Theories 384
13.12 MO and VB Wave Functions for Homonuclear Diatomic Molecules
13.13 Excited States of H2 389
13.14 SCF Wave Functions for Diatomic Molecules 390
13.15 MO Treatment of Heteronuclear Diatomic Molecules 393
13.16 VB Treatment of Heteronuclear Diatomic Molecules 396
13.17 The Valence-Electron Approximation 396
Summary 397
Problems 398
386
Chapter 14
Theorems of Molecular Quantum Mechanics
14.1 Electron Probability Density 402
14.2 Dipole Moments 404
14.3 The Hartree-Fock Method for Molecules 407
14.4 The Virial Theorem 416
14.5 The Virial Theorem and Chemical Bonding 422
14.6 The Hellmann-Feynman Theorem 426
14.7 The Electrostatic Theorem 429
Summary 432
Problems 433
402
viii I Contents
Chapter 15
Molecular Electronic Structure 436
15.1 Ab Initio, Density-Functional, Semiempirical, and Molecular-Mechanics Methods 436
15.2 Electronic Terms of Polyatomic Molecules 437
15.3 The SCF MO Treatment of Polyatomic Molecules 440
15.4 Basis Functions 442
15.5 The SCF MO Treatment of H20 449
15.6 Population Analysis and Bond Orders 456
15.7 The Molecular Electrostatic Potential, Molecular Surfaces, and Atomic Charges 460
15.8 Localized MOs 464
15.9 The SCF MO Treatment of Methane, Ethane, and Ethylene 470
15.10 Molecular Geometry 480
15.11 Conformational Searching 490
15.12 Molecular Vibrational Frequencies 496
15.13 Thermodynamic Properties 498
15.14 Ab Initio Quantum Chemistry Programs 500
15.15 Performing Ab Initio Calculations 501
15.16 Speeding Up Hartree-Fock Calculations 507
15.17 S olvent Effects 510
Problems 518
Chapter 16
Electron-Correlation Methods 525
16.1 Correlation Energy 525
16.2 Configuration Interaction 528
16.3 Mpller-Plesset (MP) Perturbation Theory 539
16.4 The Coupled-Cluster Method 546
16.5 Density-Functional Theory 552
16.6 Composite Methods for Energy Calculations 572
16.7 The Diffusion Quantum Monte Carlo Method 575
16.8 Noncovalent Interactions 576
16.9 NMR Shielding Constants 578
16.10 Fragmentation Methods 580
16.11 Relativistic Effects 581
16.12 Valence-Bond Treatment of Polyatomic Molecules
16.13 The GVB, VBSCF, and BOVB Methods 589
16.14 Chemical Reactions 591
582
Problems 595
Chapter 17
Semiempirical and Molecular-Mechanics Treatments of Molecules
17.1 Semiempirical MO Treatments of Planar Conjugated Molecules 600
17.2 The Hiickel MO Method 601
17.3 The Pariser-Parr-Pople Method 619
17.4 General Semiempirical MO and DFT Methods 621
600
17.5 The Molecular-Mechanics Method 634
17.6 Empirical and Semiempirical Treatments of Solvent Effects 648
17.7 Chemical Reactions 652
17.8 The Future of Quantum Chemistry 655
Problems 656
Appendix 661
Bibliography 665
Answers to Selected Problems 667
Index 679
|
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| spelling | Levine, Ira N. 1937- Verfasser (DE-588)13821204X aut Quantum chemistry Ira N. Levine Seventh edition Boston Pearson [2014] XI, 700 Seiten Illustrationen, Diagramme 26 cm txt rdacontent n rdamedia nc rdacarrier Pearson advanced chemistry series Includes bibliographical references (pages 665-666) and index aQuantum chemistryvTextbooks Quantenchemie (DE-588)4047979-1 gnd rswk-swf 1\p (DE-588)4123623-3 Lehrbuch gnd-content Quantenchemie (DE-588)4047979-1 s DE-604 Digitalisierung UB Regensburg - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028637713&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
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| title | Quantum chemistry |
| title_auth | Quantum chemistry |
| title_exact_search | Quantum chemistry |
| title_full | Quantum chemistry Ira N. Levine |
| title_fullStr | Quantum chemistry Ira N. Levine |
| title_full_unstemmed | Quantum chemistry Ira N. Levine |
| title_short | Quantum chemistry |
| title_sort | quantum chemistry |
| topic | aQuantum chemistryvTextbooks Quantenchemie (DE-588)4047979-1 gnd |
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