Molecular physics and elements of quantum chemistry: introduction to experiments and theory
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| Main Authors: | , |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Berlin
Springer
2010
|
| Edition: | 2. enl. ed. |
| Series: | Advanced texts in physics
|
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | XXI, 592 S. Ill., graph. Darst. |
| ISBN: | 9783642074004 |
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MARC
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| 020 | |a 9783642074004 |9 978-3-642-07400-4 | ||
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| 240 | 1 | 0 | |a Molekülphysik und Quantenchemie |
| 245 | 1 | 0 | |a Molecular physics and elements of quantum chemistry |b introduction to experiments and theory |c Hermann Haken ; Hans Christoph Wolf |
| 250 | |a 2. enl. ed. | ||
| 264 | 1 | |a Berlin |b Springer |c 2010 | |
| 300 | |a XXI, 592 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 0 | |a Advanced texts in physics | |
| 650 | 0 | 7 | |a Molekülphysik |0 (DE-588)4039979-5 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Quantenchemie |0 (DE-588)4047979-1 |2 gnd |9 rswk-swf |
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| 689 | 1 | 0 | |a Quantenchemie |0 (DE-588)4047979-1 |D s |
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| 700 | 1 | |a Wolf, Hans Christoph |d 1929-2020 |e Verfasser |0 (DE-588)115780807 |4 aut | |
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Contents
1
Introduction
. 1
1.1
What Is
a
Molecule?
. 1
1.2
Goals and Methods
. 3
1.3
Historical Remarks
. 4
1.4
The Significance of Molecular Physics
and Quantum Chemistry for Other Fields
. 7
2
Mechanical Properties of Molecules,
Their Size and Mass
. 9
2.1
Molecular Sizes
. 9
2.2
The Shapes of Molecules
. 17
2.3
Molecular Masses
. 19
2.4
Specific Heat and Kinetic Energy
. 21
Problems
. 23
3
Molecules in Electric and Magnetic Fields
. 27
3.1
Dielectric Properties
. 27
3.2 Nonpolar
Molecules
. 29
3.3
Polar Molecules
. 33
3.4
Index of Refraction, Dispersion
. 36
3.5
The Anisotropy of the Polarisability
. 39
3.6
Molecules in Magnetic Fields, Basic Concepts and Definitions
_ 40
3.7
Diamagnetic Molecules
. 42
3.8
Paramagnetic Molecules
. 44
Problems
. 46
4
Introduction to the Theory
of Chemical Bonding
. 51
4.
ł
A Brief Review of Quantum Mechanics
. 51
4.2 Heteropolar
and
Homopolar
Bonding
. 56
4.3
The Hydrogen Molecule-Ion,
HT
. 58
4.4
The Hydrogen Molecule. H2
. 65
4.4.1
The Variational Principle
. 65
4.4.2
The Heitler-London Method
. 66
4.4.3
Covalem-Ionic Resonance
. 75
X
Contents
4.4.4
The Hund-MuUikan-Bloch Theory of Bonding in Hydrogen
76
4.4.5
Comparison of the Wavefunctions
. 77
4.5
Hybridisation
. 78
Problems
. 83
5
Symmetries and Symmetry Operations:
A First Overview
. 89
5.1
Fundamental Concepts
. 89
5.2
Application to Benzene: the ^-Electron Wavefunctions
by the Hiickel Method
. 93
5.3
The
Hückel
Method Revisited.
The Energy of the jr-Electrons
. 97
5.4
Slater Determinants
.101
5.5
The Ethene Wavefunctions. Parity
.102
5.6
Summary
.103
Problems
.104
6
Symmetries and Symmetry Operations.
A Systematic Approach*
. 107
6.1
Fundamentals
.107
6.2
Molecular Point Groups
.112
6.3
The Effect of Symmetry Operations on Wavefunctions
.116
6.4
Similarity Transformations and Reduction of Matrices
.119
6.5
Fundamentals of the Theory of Group Representations
.122
6.5.1
The Concept of the Class
.122
6.5.2
The Character of a Representation
.123
6.5.3
The Notation for Irreducible Representations
.127
6.5.4
The Reduction of a Representation
.128
6.6
Summary
.131
6.7
An Example: The H2O Molecule
.132
Problems
.142
7
The Multi-Electron Problem
in Molecular Physics and Quantum Chemistry
. 147
7.1
Overview and Formulation of the Problem
.147
7.1.1
The Hamiltonian and the
Schrödinger
Equation
.147
7
Л
.2
Slater Determinants and Energy Expectation Values
.148
7.2
The Hartree-Fock Equation.
The Self-Consistent Field (SCF) Method
.151
7.3
The Hartree-Fock Method for a Closed Shell
.151
7.4
The Unrestricted SCF Method for Open Shells
.153
7.5
The Restricted SCF Method for Open Shells
.154
7.6
Correlation Energies
.156
7.7
Koopman's Theorem
.156
7.8
Configuration Interactions
.157
Contents
XI
7.9
The Second Quantisation*
.159
7.10
Resume of the Results of Chapters
4-7.161
Problems
.162
8
Overview of Molecular Spectroscopy Techniques
. 165
8.1
Spectral Regions
.165
8.2
An Overview of Optical Spectroscopy Methods
.166
8.3
Other Experimental Methods
.169
Problems
.170
9
Rotational Spectroscopy
. 171
9.1
Microwave Spectroscopy
.171
9.2
Diatomic Molecules
.172
9.2.1
The Spectrum of the Rigid Rotor (Dumbbell Model)
.172
9.2.2
Intensities
.178
9.2.3
The Non-rigid Rotor
.179
9.3
Isotope Effects
.182
9.4
The Stark Effect
.184
9.5
Polyatomic Molecules
.186
9.6
Some Applications of Rotational Spectroscopy
.190
Problems
.190
10
Vibrational Spectroscopy
. 193
10.1
Infrared Spectroscopy
.193
10.2
Diatomic Molecules: Harmonic Approximation
.194
10.3
Diatomic Molecules. The Anharmonic Oscillator
.198
10.4
Rotational-Vibrationat Spectra of Diatomic Molecules.
The Rotating Oscillator and the Rotational Structure of the Bands
. 205
10.5
The Vibrational Spectra of Polyatomic Molecules
.212
10.6
Applications of Vibrational Spectroscopy
.218
10.7
Infrared Lasers
.219
10.8
Microwave
Masers.220
Problems
.222
11
The Quantum-Mechanical Treatment
of Rotational and Vibrational Spectra
. 225
11.1
The Diatomic Molecule
.225
11.1.1
The Born-Oppenheimer Approximation
.225
11.1.2
Justification of the Approximations
.232
11.2
The Rotation of
Tri-
and Polyatomic Molecules
.234
11.2.1
The Expression for the Rotational Energy
.234
11.2.2
The Symmetric Top
.237
11.2.3
The Asymmetric Top
.238
11.3
The Vibrations of
Tri-
and Polyatomic Molecules
.242
11.4
Symmetry and Normal Coordinates
.249
XII Contents
11.5
Summary
.255
Problems
.256
12
Raman Spectra
. 257
12.1
The Raman Effect
.257
12.2
Vibrational Raman Spectra
.258
12.3
Rotational Raman Spectra
.262
12.4
The Influence of Nuclear Spins on the Rotational Structure
.267
Problems
.271
13
Electronic States
. 275
13.1
The Structure of Band Spectra
.275
13.2
Types of Bonding
.276
13.3
Electronic States of Diatomic Molecules
.276
13.4
Many-Electron States and Total Electronic States
of Diatomic Molecules
.284
13.5
An Example: the Electronic States of tfe
.293
Problems
.294
14
The Electronic Spectra of Molecules
. 295
14.1
Vibrational Structure of the Band Systems
of Small Molecules; The Franck-Condon Principle
.295
14.2
The Rotational Structure of Electronic Band Spectra
in Small Molecules; Overview and Selection Rules
.303
14.3
The Rotational Structure of the Band Spectra
of Small Molecules;
Fortrat
Diagrams
.305
14.4
Dissociation and Predissociation
.310
14.5
Applications of Band Spectra of Smaller Molecules
.314
14.6
The Electronic Spectra of Larger Molecules
.316
Problems
.324
15
Further Remarks on the Techniques
of Molecular Spectroscopy
. 327
15.1
The Absorption of Light
.327
15.2
Radiationless Processes
.330
15.3
The Emission of Light
.331
15.4
ColdMolecules
.333
15.5
Dye Lasers
.338
15.6
High-Resolution Two-Photon Spectroscopy
.339
15.7
Ultrashort
Pulse Spectroscopy
.342
15.8
Photoelectron Spectroscopy
.343
15.9
High-Resolution Photoelectron Spectroscopy
.348
Problems
.349
Contents XIII
16
The Interaction of Molecules with Light:
Quantum-Mechanical Treatment
. 353
16.1
An Overview
.353
16.2
Time-Dependent Perturbation Theory
.354
16.3
Spontaneous and Stimulated Emission
and the Absorption of Light by Molecules
.360
16.3.1
The Form of the Hamiltonian
.360
16.3.2
Wavefunctions of the Initial and Final States
.363
16.3.3
The General Form of the Matrix Elements
.363
16.3.4
Transition Probabilities and the Einstein Coefficients
.366
16.3.5
The Calculation of the Absorption Coefficient
.373
16.3.6
Transition Moments, Oscillator Strengths,
and Spatial Averaging
.374
16.4
The Franck-Condon Principle
.378
16.5
Selection Rules
.381
16.6
Summary
.385
17
Theoretical Treatment of the Raman Effect
and the Elements of Nonlinear Optics
. 387
17.1
Time-Dependent Perturbation Theory in Higher Orders
.387
17.2
Theoretical Description of the Raman Effect
.390
17.3
Two-Photon Absorption
.400
18
Nuclear Magnetic Resonance
. 403
18.1
Fundamentals of Nuclear Resonance
.403
18.1.1
Nuclear Spins in a Magnetic Field
.403
18.1.2
Detection of Nuclear Resonance
.406
18.2
Proton Resonance in Molecules
.407
18.2.1
The Chemical Shift
.407
18.2.2
Fine Structure and the Direct Nuclear Spin-Spin Coupling
. 412
18.2.3
Fine Structure and the Indirect Spin-Spin Coupling
Between Two Nuclei
.413
18.2.4
The Indirect Spin-Spin Interaction Among Several Nuclei
. 415
18.3
Dynamic Processes and Relaxation Times
.418
18.4
Nuclear Resonance with Other Nuclei
.422
18.5
Two-Dimensional Nuclear Resonance
.423
18.5.1
The Basic Concepts
.423
18.5.2
The Quantum-mechanical Theory of COSY
.426
18.5.3
The Investigation of Dynamic Processes
Using 2-Dimensional Exchange Spectroscopy,
in particular NOES
Y
.431
18.6
Applications of Nuclear Magnetic Resonance
.435
Problems
.435
XIV Contents
19
Electron
Spin Resonance
. 441
19.1
Fundamentals
.441
19.2
The g-Factor
.443
19.3
Hyperfine Structure
.443
19.4
Fine Structure
.451
19.5
Calculation of the Fine Structure Tensor
and the Spin Wavefunctions of Triplet States
.453
19.6
Double Resonance Methods: ENDOR
.461
19.7
Optically Detected Magnetic Resonance (ODMR)
.463
19.8
Applications of ESR
.468
Problems
.469
20
Macromolecules, Biomolecules,
and Supermolecules
. 473
20.1
Their Significance for Physics, Chemistry, and Biology
.473
20.2
Polymers
.475
20.3
Molecular Recognition, Molecular Inclusion
.479
20.4
Energy Transfer, Sensitisation
.482
20.5
Molecules for Photoreactions in Biology
.486
20.6
Molecules as the Basic Units of Life
.490
20.7
Molecular Functional Units
.494
Problems
.500
21
Experiments on and with Single Molecules
. 503
21.1
Introduction: Why?
.503
21.2
The Imaging of Single Molecules
with X-ray and Electron Beam Methods
.504
21.3
Scanning Tunnel and Atomic Force Microscopes
.505
21.4
Optical Spectroscopy of Single Molecules
.508
21.4.1
Overview
.508
21.4.2
Experimental Methods
.510
21.4.3
Single-Molecule Spectroscopy
with Relatively Limited Resolution: Spatial Selection
.511
21.4.4
Measurements with a High Spectral Resolution
at Low Temperatures: Spectral Selection
.512
21.4.5
Some Experimental Results
.516
21.5
The Electrical Conductivity of Molecules
.520
21.5.1
Molecular Wires
.520
21.5.2
Experimental Results
.523
22
Molecular Electronics and Other Applications
. 527
22.1
What Is It?
.527
22.2
Molecules as Switching Elements
.528
22.3
Molecular Electrical Conductors
.533
22.4
Molecular Wires
.538
Contents
XV
22.5
Molecules as Energy Conductors
.542
22.6
Molecular Electronic Functional Units
.548
22.7
Nanotubes
.552
22.8
Molecular Storage Elements, Hole-Burning
.554
22.9
Electroluminescence and Light-Emitting Diodes
.557
22.10
The Future: Intelligent Molecular Materials
.558
Problems
.558
Appendix
. 561
A.
1
The Calculation of Expectation Values
Using
Waveŕunctions
Represented by Determinants
.561
A.1.1 Calculation of Determinants
.561
A.
1.2
Calculation of Expectation Values
.562
A.2 Calculation of the Density of Radiation
.566
Bibliography
. 569
Subject Index
. 577
Fundamental Constants of Atomic Physics (Inside Front Cover)
Energy Conversion Table (Inside Back Cover) |
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| genre | (DE-588)4123623-3 Lehrbuch gnd-content |
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| id | DE-604.BV037347453 |
| illustrated | Illustrated |
| indexdate | 2024-08-21T00:08:13Z |
| institution | BVB |
| isbn | 9783642074004 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-022501009 |
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| physical | XXI, 592 S. Ill., graph. Darst. |
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| publisher | Springer |
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| series2 | Advanced texts in physics |
| spelling | Haken, Hermann 1927-2024 Verfasser (DE-588)118824414 aut Molekülphysik und Quantenchemie Molecular physics and elements of quantum chemistry introduction to experiments and theory Hermann Haken ; Hans Christoph Wolf 2. enl. ed. Berlin Springer 2010 XXI, 592 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Advanced texts in physics Molekülphysik (DE-588)4039979-5 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf (DE-588)4123623-3 Lehrbuch gnd-content Molekülphysik (DE-588)4039979-5 s DE-604 Quantenchemie (DE-588)4047979-1 s Wolf, Hans Christoph 1929-2020 Verfasser (DE-588)115780807 aut Digitalisierung UB Regensburg application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=022501009&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Haken, Hermann 1927-2024 Wolf, Hans Christoph 1929-2020 Molecular physics and elements of quantum chemistry introduction to experiments and theory Molekülphysik (DE-588)4039979-5 gnd Quantenchemie (DE-588)4047979-1 gnd |
| subject_GND | (DE-588)4039979-5 (DE-588)4047979-1 (DE-588)4123623-3 |
| title | Molecular physics and elements of quantum chemistry introduction to experiments and theory |
| title_alt | Molekülphysik und Quantenchemie |
| title_auth | Molecular physics and elements of quantum chemistry introduction to experiments and theory |
| title_exact_search | Molecular physics and elements of quantum chemistry introduction to experiments and theory |
| title_full | Molecular physics and elements of quantum chemistry introduction to experiments and theory Hermann Haken ; Hans Christoph Wolf |
| title_fullStr | Molecular physics and elements of quantum chemistry introduction to experiments and theory Hermann Haken ; Hans Christoph Wolf |
| title_full_unstemmed | Molecular physics and elements of quantum chemistry introduction to experiments and theory Hermann Haken ; Hans Christoph Wolf |
| title_short | Molecular physics and elements of quantum chemistry |
| title_sort | molecular physics and elements of quantum chemistry introduction to experiments and theory |
| title_sub | introduction to experiments and theory |
| topic | Molekülphysik (DE-588)4039979-5 gnd Quantenchemie (DE-588)4047979-1 gnd |
| topic_facet | Molekülphysik Quantenchemie Lehrbuch |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=022501009&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT hakenhermann molekulphysikundquantenchemie AT wolfhanschristoph molekulphysikundquantenchemie AT hakenhermann molecularphysicsandelementsofquantumchemistryintroductiontoexperimentsandtheory AT wolfhanschristoph molecularphysicsandelementsofquantumchemistryintroductiontoexperimentsandtheory |