Quantum chemistry:
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| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Upper Saddle River, NJ [u.a.]
Pearson Prentice Hall
2009
|
| Edition: | 6. ed., Pearson internat. ed. |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Pearson international edition |
| Physical Description: | X, 751 S. graph. Darst. |
| ISBN: | 9780132358507 0132358506 |
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| 100 | 1 | |a Levine, Ira N. |d 1937- |e Verfasser |0 (DE-588)13821204X |4 aut | |
| 245 | 1 | 0 | |a Quantum chemistry |c Ira N. Levine |
| 250 | |a 6. ed., Pearson internat. ed. | ||
| 264 | 1 | |a Upper Saddle River, NJ [u.a.] |b Pearson Prentice Hall |c 2009 | |
| 300 | |a X, 751 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
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| 650 | 4 | |a Quantum chemistry | |
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| _version_ | 1804136536715821056 |
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| adam_text | Contents
PREFACE
ix
1
THE SCHRÖDINGER
EQUATION
1
1.1
Quantum Chemistry,
1
1.2
Historical Background of Quantum Mechanics,
2
1.3
The Uncertainty Principle^
1.4
The Time-Dependent
Schrödinger
Equation,
8
1.5
The Time-Independent
Schrödinger
Equation,
12
1.6
Probability,
15
1.7
Complex Numbers,
17
1.8
Units,
19
1.9
Calculus,
19
1.10
Summary,
20
2
THE PARTICLE IN A BOX
23
2.1
Differential Equations,
23
2.2
Particle in a One-Dimensional Box,
24
2.3
The Free Particle in One Dimension,
30
2.4
Particle in a Rectangular Well,
31
2.5
Tunneling,
33
2.6
Summary,
34
3
OPERATORS
37
3.1
Operators,
37
3.2
Eigenfunctions and Eigenvalues,
41
3.3
Operators and Quantum Mechanics,
42
3.4
The Three-Dimensional, Many-Particle
Schrödinger
Equation,
48
3.5
The Particle in a Three-Dimensional Box,
51
3.6
Degeneracy,
54
3.7
Average Values,
56
3.8
Requirements for an Acceptable Wave Function,
59
3.9
Summary,
60
4
THE HARMONIC OSCILLATOR
65
4.1
Power-Series Solution of Differential Equations,
65
4.2
The One-Dimensional Harmonic Oscillator,
68
4.3
Vibration of Molecules,
77
4.4
Numerical Solution of the One-Dimensional Time-Independent
Schrödinger
Equation,
80
4.5
Summary,
91
iv
Contents
v
5
ANGULAR
MOMENTUM
97
5.1
Simultaneous Specification of Several Properties,
97
5.2
Vectors,
100
5.3
Angular Momentum of a One-Particle System,
105
5.4
The Ladder-Operator Method for Angular Momentum,
117
5.5
Summary,
122
6
THE HYDROGEN ATOM
126
6.1
The One-Particle Central-Force Problem,
126
6.2
Noninteracting Particles and Separation of Variables,
128
6.3
Reduction of the Two-Particle Problem to Two One-Particle Problems,
130
6.4
The Two-Particle Rigid Rotor,
133
6.5
The Hydrogen Atom,
137
6.6
The Bound-State Hydrogen-Atom Wave Functions,
144
6.7
Hydrogenlike
Orbitals, 153
6.8
The
Zeeman
Effect,
157
6.9
Numerical Solution of the Radial
Schrödinger
Equation,
159
6.10
Summary,
161
7
THEOREMS OF QUANTUM MECHANICS
166
7.1
Introduction,
166
7.2
Hermitian Operators,
167
7.3
Expansion in Terms of Eigenfunctions,
173
7.4
Eigenfunctions of Commuting Operators,
178
7.5
Parity,
181
7.6
Measurement and the Superposition of States,
184
7.7
Position Eigenfunctions,
189
7.8
The Postulates of Quantum Mechanics,
192
7.9
Measurement and the Interpretation of Quantum Mechanics,
196
7.10
Matrices,
200
7.11
Summary,
203
8
THE VARIATION METHOD
211
8.1
The Variation Theorem,
211
8.2
Extension of the Variation Method,
215
8.3
Determinants,
216
8.4
Simultaneous Linear Equations,
220
8.5
Linear Variation Functions,
223
8.6
Matrices, Eigenvalues, and Eigenvectors,
230
8.7
Summary,
238
9
PERTURBATION THEORY
248
9.1
Introduction,
248
9.2
Nondegenerate
Perturbation Theory,
249
9.3
Perturbation Treatment of the Helium-Atom Ground State,
255
9.4
Variation Treatments of the Ground State of Helium,
258
9.5
Perturbation Theory for a Degenerate Energy Level,
261
vi
Contents
9.6
Simplification
of the Secular Equation,
265
9.7
Perturbation Treatment of the First Excited States of Helium,
267
9.8
Comparison of the Variation and Perturbation Methods,
273
9.9
Time-Dependent Perturbation Theory,
274
9.10
Interaction of Radiation and Matter,
276
9.11
Summary,
279
10
ELECTRON SPIN AND THE SPIN-STATISTICS THEOREM
283
10.1
Electron Spin,
283
10.2
Spin and the Hydrogen Atom,
286
10.3
The Spin-Statistics Theorem,
286
10.4
The Helium Atom,
290
10.5
The
Pauli
Exclusion Principle,
292
10.6
Slater Determinants,
296
10.7
Perturbation Treatment of the Lithium Ground State,
298
10.8
Variation Treatments of the Lithium Ground State,
299
10.9
Spin Magnetic Moment,
299
10.10
Ladder Operators for Electron Spin,
303
10.11
Summary,
305
11
MANY-ELECTRON ATOMS
309
11.1
The Hartree-Fock Self-Consistent-Field Method,
309
11.2 Orbitals
and the Periodic Table,
316
11.3
Electron Correlation,
319
11.4
Addition of Angular Momenta,
322
11.5
Angular Momentum in Many-Electron Atoms,
327
11.6
Spin-Orbit Interaction,
338
11.7
The Atomic Hamiltonian,
341
11.8
The Condon-Slater Rules,
343
11.9
Summary,
346
12
MOLECULAR SYMMETRY
351
12.1
Symmetry Elements and Operations,
351
12.2
Symmetry Point Groups,
359
12.3
Summary,
365
13
ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES
369
13.1
The Born-Oppenheimer Approximation,
369
13.2
Nuclear Motion in Diatomic Molecules,
373
13.3
Atomic Units,
378
13.4
The Hydrogen Molecule Ion,
379
13.5
Approximate Treatments of the HJ Ground Electronic State,
383
13.6
Molecular
Orbitals
for Hj Excited States,
392
13.7
MO Configurations of Homonuclear Diatomic Molecules,
397
13.8
Electronic Terms of Diatomic Molecules,
403
13.9
The Hydrogen Molecule,
409
13.10
The Valence-Bond Treatment of H2,
412
13.11
Comparison of the MO and VB Theories,
415
13.12
MO and VB Wave Functions for Homonuclear Diatomic Molecules,
417
Contents
vii
13.13
Excited States of H2,
420
13.14
SCF Wave Functions for Diatomic Molecules,
422
13.15
MO Treatment of Heteronuclear Diatomic Molecules,
425
13.16
VB Treatment of Heteronuclear Diatomic Molecules,
428
13.17
The Valence-Electron Approximation,
429
13.18
Summary,
430
14
THEOREMS OF MOLECULAR QUANTUM MECHANICS
435
14.1
Electron Probability Density,
435
14.2
Dipole
Moments,
438
14.3
The Hartree-Fock Method for Molecules,
440
14.4
The Virial Theorem,
450
14.5
The Virial Theorem and Chemical Bonding,
456
14.6
The Hellmann-Feynman Theorem,
460
14.7
The Electrostatic Theorem,
463
14.8
Summary,
468
15
MOLECULAR ELECTRONIC STRUCTURE
471
15.1
Ab Initio,
Density-Functional, Semiempirical,
and Molecular-Mechanics Methods,
471
15.2
Electronic Terms of Polyatomic Molecules,
472
15.3
The SCF MO Treatment of Polyatomic Molecules,
476
15.4
Basis Functions,
477
15.5
The SCF MO Treatment of H20,
485
15.6
Population Analysis and Bond Orders,
493
15.7
The Molecular Electrostatic Potential, Molecular Surfaces,
and Atomic Charges,
496
15.8
Localized
MOs,
501
15.9
The SCF MO Treatment of Methane, Ethane, and
Ethylene,
508
15.10
Molecular Geometry,
518
15.11
Conformational Searching,
529
15.12
Molecular Vibrational Frequencies,
535
15.13
Thermodynamic Properties,
538
15.14
Ab
Initio Quantum Chemistry Programs,
541
15.15
Performing
Ab
Initio Calculations,
542
15.16
Speeding Up Hartree-Fock Calculations,
547
15.17
Solvent Effects,
552
16
ELECTRON-CORRELATION METHODS
566
16.1
Configuration Interaction,
566
16.2 M0ller-Plesset
(MP)
Perturbation Theory,
578
16.3
The Coupled-Cluster Method,
585
16.4
Density-Functional Theory,
591
16.5
Composite Methods for Energy Calculations,
613
16.6
The Diffusion Quantum Monte Carlo Method,
615
16.7
Relativistic Effects,
616
16.8
Valence-Bond Treatment of Polyatomic Molecules,
618
16.9
The GVB, VBSCF, and BOVB Methods,
626
16.10
Chemical Reactions,
628
viii Contents
17
SEMIEMPIRICAL
AND MOLECULAR-MECHANICS TREATMENTS
OF MOLECULES
636
17.1
Semiempirical MO Treatments of Planar Conjugated Molecules,
636
17.2
The Hiickel MO Method,
637
17.3
The Pariser-Parr-Pople Method,
657
17.4
General Semiempirical MO and DFT Methods,
659
17.5
The Molecular-Mechanics Method,
672
17.6
Empirical and Semiempirical Treatments of Solvent Effects,
688
17.7
Chemical Reactions,
692
18
COMPARISONS OF METHODS
700
18.1
Molecular Geometry,
700
18.2
Energy Changes,
703
18.3
Other Properties,
711
18.4
Hydrogen Bonding,
713
18.5
Conclusion,?^
18.6
The Future of Quantum Chemistry,
717
APPENDIX
719
BIBLIOGRAPHY
722
ANSWERS TO SELECTED PROBLEMS
725
INDEX
731
|
| adam_txt |
Contents
PREFACE
ix
1
THE SCHRÖDINGER
EQUATION
1
1.1
Quantum Chemistry,
1
1.2
Historical Background of Quantum Mechanics,
2
1.3
The Uncertainty Principle^
1.4
The Time-Dependent
Schrödinger
Equation,
8
1.5
The Time-Independent
Schrödinger
Equation,
12
1.6
Probability,
15
1.7
Complex Numbers,
17
1.8
Units,
19
1.9
Calculus,
19
1.10
Summary,
20
2
THE PARTICLE IN A BOX
23
2.1
Differential Equations,
23
2.2
Particle in a One-Dimensional Box,
24
2.3
The Free Particle in One Dimension,
30
2.4
Particle in a Rectangular Well,
31
2.5
Tunneling,
33
2.6
Summary,
34
3
OPERATORS
37
3.1
Operators,
37
3.2
Eigenfunctions and Eigenvalues,
41
3.3
Operators and Quantum Mechanics,
42
3.4
The Three-Dimensional, Many-Particle
Schrödinger
Equation,
48
3.5
The Particle in a Three-Dimensional Box,
51
3.6
Degeneracy,
54
3.7
Average Values,
56
3.8
Requirements for an Acceptable Wave Function,
59
3.9
Summary,
60
4
THE HARMONIC OSCILLATOR
65
4.1
Power-Series Solution of Differential Equations,
65
4.2
The One-Dimensional Harmonic Oscillator,
68
4.3
Vibration of Molecules,
77
4.4
Numerical Solution of the One-Dimensional Time-Independent
Schrödinger
Equation,
80
4.5
Summary,
91
iv
Contents
v
5
ANGULAR
MOMENTUM
97
5.1
Simultaneous Specification of Several Properties,
97
5.2
Vectors,
100
5.3
Angular Momentum of a One-Particle System,
105
5.4
The Ladder-Operator Method for Angular Momentum,
117
5.5
Summary,
122
6
THE HYDROGEN ATOM
126
6.1
The One-Particle Central-Force Problem,
126
6.2
Noninteracting Particles and Separation of Variables,
128
6.3
Reduction of the Two-Particle Problem to Two One-Particle Problems,
130
6.4
The Two-Particle Rigid Rotor,
133
6.5
The Hydrogen Atom,
137
6.6
The Bound-State Hydrogen-Atom Wave Functions,
144
6.7
Hydrogenlike
Orbitals, 153
6.8
The
Zeeman
Effect,
157
6.9
Numerical Solution of the Radial
Schrödinger
Equation,
159
6.10
Summary,
161
7
THEOREMS OF QUANTUM MECHANICS
166
7.1
Introduction,
166
7.2
Hermitian Operators,
167
7.3
Expansion in Terms of Eigenfunctions,
173
7.4
Eigenfunctions of Commuting Operators,
178
7.5
Parity,
181
7.6
Measurement and the Superposition of States,
184
7.7
Position Eigenfunctions,
189
7.8
The Postulates of Quantum Mechanics,
192
7.9
Measurement and the Interpretation of Quantum Mechanics,
196
7.10
Matrices,
200
7.11
Summary,
203
8
THE VARIATION METHOD
211
8.1
The Variation Theorem,
211
8.2
Extension of the Variation Method,
215
8.3
Determinants,
216
8.4
Simultaneous Linear Equations,
220
8.5
Linear Variation Functions,
223
8.6
Matrices, Eigenvalues, and Eigenvectors,
230
8.7
Summary,
238
9
PERTURBATION THEORY
248
9.1
Introduction,
248
9.2
Nondegenerate
Perturbation Theory,
249
9.3
Perturbation Treatment of the Helium-Atom Ground State,
255
9.4
Variation Treatments of the Ground State of Helium,
258
9.5
Perturbation Theory for a Degenerate Energy Level,
261
vi
Contents
9.6
Simplification
of the Secular Equation,
265
9.7
Perturbation Treatment of the First Excited States of Helium,
267
9.8
Comparison of the Variation and Perturbation Methods,
273
9.9
Time-Dependent Perturbation Theory,
274
9.10
Interaction of Radiation and Matter,
276
9.11
Summary,
279
10
ELECTRON SPIN AND THE SPIN-STATISTICS THEOREM
283
10.1
Electron Spin,
283
10.2
Spin and the Hydrogen Atom,
286
10.3
The Spin-Statistics Theorem,
286
10.4
The Helium Atom,
290
10.5
The
Pauli
Exclusion Principle,
292
10.6
Slater Determinants,
296
10.7
Perturbation Treatment of the Lithium Ground State,
298
10.8
Variation Treatments of the Lithium Ground State,
299
10.9
Spin Magnetic Moment,
299
10.10
Ladder Operators for Electron Spin,
303
10.11
Summary,
305
11
MANY-ELECTRON ATOMS
309
11.1
The Hartree-Fock Self-Consistent-Field Method,
309
11.2 Orbitals
and the Periodic Table,
316
11.3
Electron Correlation,
319
11.4
Addition of Angular Momenta,
322
11.5
Angular Momentum in Many-Electron Atoms,
327
11.6
Spin-Orbit Interaction,
338
11.7
The Atomic Hamiltonian,
341
11.8
The Condon-Slater Rules,
343
11.9
Summary,
346
12
MOLECULAR SYMMETRY
351
12.1
Symmetry Elements and Operations,
351
12.2
Symmetry Point Groups,
359
12.3
Summary,
365
13
ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES
369
13.1
The Born-Oppenheimer Approximation,
369
13.2
Nuclear Motion in Diatomic Molecules,
373
13.3
Atomic Units,
378
13.4
The Hydrogen Molecule Ion,
379
13.5
Approximate Treatments of the HJ Ground Electronic State,
383
13.6
Molecular
Orbitals
for Hj Excited States,
392
13.7
MO Configurations of Homonuclear Diatomic Molecules,
397
13.8
Electronic Terms of Diatomic Molecules,
403
13.9
The Hydrogen Molecule,
409
13.10
The Valence-Bond Treatment of H2,
412
13.11
Comparison of the MO and VB Theories,
415
13.12
MO and VB Wave Functions for Homonuclear Diatomic Molecules,
417
Contents
vii
13.13
Excited States of H2,
420
13.14
SCF Wave Functions for Diatomic Molecules,
422
13.15
MO Treatment of Heteronuclear Diatomic Molecules,
425
13.16
VB Treatment of Heteronuclear Diatomic Molecules,
428
13.17
The Valence-Electron Approximation,
429
13.18
Summary,
430
14
THEOREMS OF MOLECULAR QUANTUM MECHANICS
435
14.1
Electron Probability Density,
435
14.2
Dipole
Moments,
438
14.3
The Hartree-Fock Method for Molecules,
440
14.4
The Virial Theorem,
450
14.5
The Virial Theorem and Chemical Bonding,
456
14.6
The Hellmann-Feynman Theorem,
460
14.7
The Electrostatic Theorem,
463
14.8
Summary,
468
15
MOLECULAR ELECTRONIC STRUCTURE
471
15.1
Ab Initio,
Density-Functional, Semiempirical,
and Molecular-Mechanics Methods,
471
15.2
Electronic Terms of Polyatomic Molecules,
472
15.3
The SCF MO Treatment of Polyatomic Molecules,
476
15.4
Basis Functions,
477
15.5
The SCF MO Treatment of H20,
485
15.6
Population Analysis and Bond Orders,
493
15.7
The Molecular Electrostatic Potential, Molecular Surfaces,
and Atomic Charges,
496
15.8
Localized
MOs,
501
15.9
The SCF MO Treatment of Methane, Ethane, and
Ethylene,
508
15.10
Molecular Geometry,
518
15.11
Conformational Searching,
529
15.12
Molecular Vibrational Frequencies,
535
15.13
Thermodynamic Properties,
538
15.14
Ab
Initio Quantum Chemistry Programs,
541
15.15
Performing
Ab
Initio Calculations,
542
15.16
Speeding Up Hartree-Fock Calculations,
547
15.17
Solvent Effects,
552
16
ELECTRON-CORRELATION METHODS
566
16.1
Configuration Interaction,
566
16.2 M0ller-Plesset
(MP)
Perturbation Theory,
578
16.3
The Coupled-Cluster Method,
585
16.4
Density-Functional Theory,
591
16.5
Composite Methods for Energy Calculations,
613
16.6
The Diffusion Quantum Monte Carlo Method,
615
16.7
Relativistic Effects,
616
16.8
Valence-Bond Treatment of Polyatomic Molecules,
618
16.9
The GVB, VBSCF, and BOVB Methods,
626
16.10
Chemical Reactions,
628
viii Contents
17
SEMIEMPIRICAL
AND MOLECULAR-MECHANICS TREATMENTS
OF MOLECULES
636
17.1
Semiempirical MO Treatments of Planar Conjugated Molecules,
636
17.2
The Hiickel MO Method,
637
17.3
The Pariser-Parr-Pople Method,
657
17.4
General Semiempirical MO and DFT Methods,
659
17.5
The Molecular-Mechanics Method,
672
17.6
Empirical and Semiempirical Treatments of Solvent Effects,
688
17.7
Chemical Reactions,
692
18
COMPARISONS OF METHODS
700
18.1
Molecular Geometry,
700
18.2
Energy Changes,
703
18.3
Other Properties,
711
18.4
Hydrogen Bonding,
713
18.5
Conclusion,?^
18.6
The Future of Quantum Chemistry,
717
APPENDIX
719
BIBLIOGRAPHY
722
ANSWERS TO SELECTED PROBLEMS
725
INDEX
731 |
| any_adam_object | 1 |
| any_adam_object_boolean | 1 |
| author | Levine, Ira N. 1937- |
| author_GND | (DE-588)13821204X |
| author_facet | Levine, Ira N. 1937- |
| author_role | aut |
| author_sort | Levine, Ira N. 1937- |
| author_variant | i n l in inl |
| building | Verbundindex |
| bvnumber | BV022455536 |
| callnumber-first | Q - Science |
| callnumber-label | QD462 |
| callnumber-raw | QD462 |
| callnumber-search | QD462 |
| callnumber-sort | QD 3462 |
| callnumber-subject | QD - Chemistry |
| classification_rvk | VE 5650 VE 5651 |
| classification_tum | CHE 150f |
| ctrlnum | (OCoLC)494370839 (DE-599)BVBBV022455536 |
| dewey-full | 541/.28 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541/.28 |
| dewey-search | 541/.28 |
| dewey-sort | 3541 228 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Chemie |
| discipline_str_mv | Chemie / Pharmazie Physik Chemie |
| edition | 6. ed., Pearson internat. ed. |
| format | Book |
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| genre | 1\p (DE-588)4123623-3 Lehrbuch gnd-content |
| genre_facet | Lehrbuch |
| id | DE-604.BV022455536 |
| illustrated | Illustrated |
| index_date | 2024-07-02T17:38:11Z |
| indexdate | 2024-07-09T20:57:58Z |
| institution | BVB |
| isbn | 9780132358507 0132358506 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-015663320 |
| oclc_num | 494370839 |
| open_access_boolean | |
| owner | DE-20 DE-19 DE-BY-UBM DE-91G DE-BY-TUM DE-11 DE-703 DE-384 DE-188 DE-29T DE-92 DE-355 DE-BY-UBR |
| owner_facet | DE-20 DE-19 DE-BY-UBM DE-91G DE-BY-TUM DE-11 DE-703 DE-384 DE-188 DE-29T DE-92 DE-355 DE-BY-UBR |
| physical | X, 751 S. graph. Darst. |
| publishDate | 2009 |
| publishDateSearch | 2009 |
| publishDateSort | 2009 |
| publisher | Pearson Prentice Hall |
| record_format | marc |
| spelling | Levine, Ira N. 1937- Verfasser (DE-588)13821204X aut Quantum chemistry Ira N. Levine 6. ed., Pearson internat. ed. Upper Saddle River, NJ [u.a.] Pearson Prentice Hall 2009 X, 751 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Pearson international edition Chimie quantique ram Quantum chemistry 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 application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015663320&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 |
| spellingShingle | Levine, Ira N. 1937- Quantum chemistry Chimie quantique ram Quantum chemistry Quantenchemie (DE-588)4047979-1 gnd |
| subject_GND | (DE-588)4047979-1 (DE-588)4123623-3 |
| title | Quantum chemistry |
| title_auth | Quantum chemistry |
| title_exact_search | Quantum chemistry |
| title_exact_search_txtP | 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 | Chimie quantique ram Quantum chemistry Quantenchemie (DE-588)4047979-1 gnd |
| topic_facet | Chimie quantique Quantum chemistry Quantenchemie Lehrbuch |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015663320&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT levineiran quantumchemistry |