Quantum chemistry:
Gespeichert in:
| Beteilige Person: | |
|---|---|
| Format: | Buch |
| Sprache: | Englisch |
| Veröffentlicht: |
Sausalito, Calif.
Univ. Science Books
2008
|
| Ausgabe: | 2. ed. |
| Schlagwörter: | |
| Links: | http://www.loc.gov/catdir/toc/ecip0720/2007023879.html http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016271650&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| Beschreibung: | Erg. bildet.: Leung, Helen O.: Problems and solutions to accompany Donald A. McQuarrie's quantum chemistry |
| Umfang: | XIII, 690 S. Ill., graph. Darst. |
| ISBN: | 9781891389504 |
Internformat
MARC
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|---|---|---|---|
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| 020 | |a 9781891389504 |9 978-1-891389-50-4 | ||
| 035 | |a (OCoLC)141484672 | ||
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| 084 | |a CHE 160f |2 stub | ||
| 100 | 1 | |a McQuarrie, Donald A. |d 1937-2009 |e Verfasser |0 (DE-588)137720017 |4 aut | |
| 245 | 1 | 0 | |a Quantum chemistry |c Donald A. McQuarrie |
| 250 | |a 2. ed. | ||
| 264 | 1 | |a Sausalito, Calif. |b Univ. Science Books |c 2008 | |
| 300 | |a XIII, 690 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 500 | |a Erg. bildet.: Leung, Helen O.: Problems and solutions to accompany Donald A. McQuarrie's quantum chemistry | ||
| 650 | 4 | |a Chimie quantique | |
| 650 | 4 | |a Quantum chemistry | |
| 650 | 0 | 7 | |a Quantenchemie |0 (DE-588)4047979-1 |2 gnd |9 rswk-swf |
| 655 | 7 | |8 1\p |0 (DE-588)4151278-9 |a Einführung |2 gnd-content | |
| 689 | 0 | 0 | |a Quantenchemie |0 (DE-588)4047979-1 |D s |
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| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-016271650 | |
Datensatz im Suchindex
| DE-BY-TUM_call_number | 0302 CHE 150f 2008 A 2044(2) |
|---|---|
| DE-BY-TUM_katkey | 1618506 |
| DE-BY-TUM_location | 03 |
| DE-BY-TUM_media_number | 040030440423 040071384873 |
| _version_ | 1821932858855391233 |
| adam_text | Contents
Preface
to the Second Edition
xi
CHAPTER
1 /
The Dawn of the Quantum Theory
1
1.1
Blackbody
Radiation
2
1.2
Planck s Quantum Hypothesis
4
1.3
The Photoelectric Effect
8
1.4
Vibrations of Atoms in Crystals
11
1.5
The Hydrogen Atomic Spectrum
12
1.6
The
Rydberg
Formula
15
1.7
Angular Momentum
16
1.8
Quantized Angular Momentum
18
1.9
Reduced Mass
22
1.10 De
Broglie Waves
26
1.11
The Relation between
de
Broglie Waves and Quantized Angular Momentum
28
1.12 De
Broglie Waves Observed
29
1.13
Two-Slit Experiments
30
1.14
The
Heisenberg
Uncertainty Principle
34
Problems
36
References
44
MathChapter A
/
Complex Numbers
45
Problems
49
Chapter
2 /
The Classical Wave Equation
53
2.1
The One-Dimensional Classical Wave Equation
54
2.2
Separation of Variables
54
2.3
Oscillatory Solutions to Differential Equations
58
2.4
Superposition of Normal Modes
61
2.5
A Vibrating Membrane
64
2.6
Interference of Waves
68
Problems
72
References
84
Contents
MathChapter
В
/
Probability and Statistics
85
Problems
93
CHAPTER
3 /
The
Schrödinger
Equation and a Particle in a Box
97
3.1
The
Schrödinger
Equation
97
3.2
Linear Operators in Quantum Mechanics
99
3.3
Eigenvalue Problems In Quantum Mechanics
101
3.4
Wave Functions and Their Probabilistic Interpretation
103
3.5
Quantized Energies
105
3.6
Normalized Wave Functions
107
3.7
Average Quantities in Quantum Mechanics
110
3.8
The Uncertainty Principle and Operators
112
3.9
Particle in a Three-Dimensional Box
114
Problems
120
References
128
MathChapter
С
/
Vectors
129
Problems
139
CHAPTER
4 /
The Postulates and General Principles of Quantum
Mechanics
143
4.1
State Functions
143
4.2
Quantum-Mechanical Operators and Classical Variables
147
4.3
Observable Quantities and Eigenvalues
149
4.4
Commutators and the Uncertainty Principle
153
4.5
Herm
itian Operators
156
4.6
Herm
itian Operators and Orthogonality
160
4.7
Commuting Operators and Mutual Eigenfunctions
164
4.8
Probabilty of a Measurement and Fourier Coefficients
165
4.9
The Time-Dependent
Schrödinger
Equation
170
4.10
Quantum Mechanics and the Two-Slit Experiment
175
Problems
179
References
196
MathChapter
D
/
Series and Limits
197
Problems
202
CHAPTER
5 /
The Harmonic Oscillator and Vibrational
Spectroscopy
207
5.1
Classical Harmonic Oscillator
207
5.2
Conservation of Energy of a Classical Harmonic Oscillator
210
5.3
Harmonic-Oscillator Model of a Diatomic Molecule
213
5.4
The Harmonic-Oscillator Approximation
215
5.5
The Energy Levels of a Quantum-Mechanical Harmonic Oscillator
218
5.6
Infrared Spectra of Diatomic Molecules
219
Contents yjj
5.7
Overtones in Vibrational Spectra
222
5.8
Harmonic-Oscillator Wave Functions
225
5.9
Parity of Hermite Polynomials
228
5.10
Relations Among Hermite Polynomials
230
5.11
Normal Coordinates
233
5.12
Harmonic-Oscillator Selection Rule
237
Appendix: Operator Method Solution to the Schrodinger Equation for a Harmonic
Oscillator
239
Problems
243
References
254
MathChapter
E
/
Spherical Coordinates
255
Problems
263
CHAPTER
6 /
The Rigid Rotator and Rotational Spectroscopy
267
6.1
The Energy Levels of a Rigid Rotator
267
6.2
The Rigid Rotator Model of a Diatomic Molecule
272
6.3
Rotation-Vibrational Spectra
275
6.4
Rotation-Vibration Interaction
278
6.5
A Nonrigid Rotator
281
6.6
Spherical Harmonics
282
6.7
Rigid-Rotator Selection Rule
288
6.8
Angular Momentum and Measurements
290
Appendix: Determination of the Eigenvalues of L2 and ¿z by Operator Methods
296
Problems
300
References
308
MathChapter
F
/
Determinants
309
Problems
317
Chapter
7 /
The Hydrogen Atom
321
7.1
The Schrodinger Equation for a Hydrogen Atom
321
7.2
í
Orbitals 327
7.3
p
Orbitals 334
7.4
The Zeeman Effect
339
7.5
Electron Spin
344
7.6
Spin-Orbit Interaction
349
7.7
Hydrogen Atomic Term Symbols
353
7.8
The
Zeeman
Effect Revisited
357
7.9
The Schrodinger Equation for a Helium Atom
359
Problems
360
References
366
MathChapter
G
/
Matrices
367
Problems
376
V¡¡¡
Contents
CHAPTER
8 /
Approximation Methods
381
8.1
The Variational Method
381
8.2
Trial Functions That Depend Linearly on Variational Parameters
387
8.3
Trial Functions That Depend Nonlinearly on Variational Parameters
395
8.4
Introduction to Perturbation Theory
396
8.5
First-Order Pertubation Theory
399
8.6
Selection Rules and Time-Dependent Perturbation Theory
404
Problems
410
References
426
MATHCHAPTER
H
/
Matrix Eigenvalue Problems
427
Problems
432
Chapter
9 /
Many-Electron Atoms
435
9.1
Atomic Units
435
9.2
Classic Calculations on a Helium Atom
439
9.3
Hartree-Fock Equations for a Helium Atom
444
9.4
Antisymmetry of Electronic Wave Functions
447
9.5
Slater Determinants
450
9.6
The Hartree-Fock-Roothaan Method
453
9.7
Hartree-Fock-Roothaan Results for Atoms
458
9.8
Correlation Energy
463
9.9
Atomic Term Symbols
466
9.10
Addition of Angular Momenta
470
9.11
Hund s Rules
474
9.12
Atomic Term Symbols and Atomic Spectra
475
9.13
Russell-Saunders Coupling
479
Appendix: An SCF Calculation of a Helium Atom
482
Problems
489
References
497
CHAPTER 10
/
The Chemical Bond: One- and Two-Electron
Molecules
499
10.1
The Born-Oppenheimer Approximation
500
10.2
The Hydrogen Molecular Ion, H+
501
10.3
Molecular
Orbitals
Constructed from a Linear Combination of Atomic
Orbitals 506
10.4
Bonding and Antibonding
Orbitals 513
10.5
Molecular Orbital Theory and the Virial Theorem
515
10.6
Polarization Terms in Basis Sets
521
10.7
The
Schrödinger
Equation for H2
523
10.8
Molecular Orbital Theory Results for H2
526
10.9
Configuration Interaction
531
10.10
An SCF Calculation on H2
537
Appendix: Molecular Orbital Theory of H2
543
Problems
547
References
557
Contents
¡χ
CHAPTER
11 /
Qualitative Theory of Chemical Bonding
559
11.1
Molecular
Orbitals 560
11.2
Molecular Electron Configurations
564
11.3
Molecular Orbital Theory and Heteronuclear Diatomic Molcules
570
11.4
Molecular Term Symbols
573
11.5
Molecular Term Symbols and Symmetry Properties
577
11.6
The TT-Electron Approximation
581
11.7 Hückel
Molecular Orbital Theory and Bond Orders
588
11.8 Hückel
Molecular Orbital Theory in Matrix Notation
595
Problems
597
References
605
Chapter
12 /
The Hartree-Fock-Roothaan Method
607
12.1
The Hartree-Fock-Roothaan Equations
608
12.2
Minimal Gaussian Basis Sets
614
12.3
Extended Gaussian Basis Sets
621
12.4
Basis Sets with Orbital Polarization Terms
626
12.5
Using Gaussian
03
and WebMO
631
12.6
Hartree-Fock-Roothaan Results
636
12.7
Post-Hartree-Fock Methods
643
Problems
653
References
660
References for Post-Hartree-Fock Methods
660
Answers to the Numerical Problems
663
Index
683
Illustration Credits
690
|
| any_adam_object | 1 |
| author | McQuarrie, Donald A. 1937-2009 |
| author_GND | (DE-588)137720017 |
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| ctrlnum | (OCoLC)141484672 (DE-599)DNB 2007023879 |
| 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 |
| edition | 2. ed. |
| format | Book |
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| genre_facet | Einführung |
| id | DE-604.BV023068481 |
| illustrated | Illustrated |
| indexdate | 2024-12-20T13:07:54Z |
| institution | BVB |
| isbn | 9781891389504 |
| language | English |
| lccn | 2007023879 |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-016271650 |
| oclc_num | 141484672 |
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| owner_facet | DE-91G DE-BY-TUM DE-703 DE-634 DE-19 DE-BY-UBM DE-11 DE-20 DE-188 |
| physical | XIII, 690 S. Ill., graph. Darst. |
| publishDate | 2008 |
| publishDateSearch | 2008 |
| publishDateSort | 2008 |
| publisher | Univ. Science Books |
| record_format | marc |
| spellingShingle | McQuarrie, Donald A. 1937-2009 Quantum chemistry Chimie quantique Quantum chemistry Quantenchemie (DE-588)4047979-1 gnd |
| subject_GND | (DE-588)4047979-1 (DE-588)4151278-9 |
| title | Quantum chemistry |
| title_auth | Quantum chemistry |
| title_exact_search | Quantum chemistry |
| title_full | Quantum chemistry Donald A. McQuarrie |
| title_fullStr | Quantum chemistry Donald A. McQuarrie |
| title_full_unstemmed | Quantum chemistry Donald A. McQuarrie |
| title_short | Quantum chemistry |
| title_sort | quantum chemistry |
| topic | Chimie quantique Quantum chemistry Quantenchemie (DE-588)4047979-1 gnd |
| topic_facet | Chimie quantique Quantum chemistry Quantenchemie Einführung |
| url | http://www.loc.gov/catdir/toc/ecip0720/2007023879.html http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016271650&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT mcquarriedonalda quantumchemistry |
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Teilbibliothek Chemie
| Signatur: |
0302 CHE 150f 2008 A 2044(2)
Lageplan |
|---|---|
| Exemplar 1 | Ausleihbar Am Standort |
| Exemplar 2 | Ausleihbar Am Standort |