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E-raamat: Quantum Mechanical Foundations of Molecular Spectroscopy

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  • Formaat: PDF+DRM
  • Ilmumisaeg: 06-Apr-2021
  • Kirjastus: Blackwell Verlag GmbH
  • Keel: eng
  • ISBN-13: 9783527829613
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Quantum Mechanical Foundations of Molecular SpectroscopySuurem pilt
  • Formaat: PDF+DRM
  • Ilmumisaeg: 06-Apr-2021
  • Kirjastus: Blackwell Verlag GmbH
  • Keel: eng
  • ISBN-13: 9783527829613
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A concise textbook bridging quantum theory and spectroscopy! 

Designed as a practical text, Quantum Mechanical Foundations of Molecular Spectroscopy covers the quantum mechanical fundamentals of molecular spectroscopy from the view of a professional spectroscopist, rather than a theoretician. Written by a noted expert on the topic, the book puts the emphasis on the relationship between spectroscopy and quantum mechanics, and provides the background information and derivations of the subjects needed to understand spectroscopy including: stationary energy states, transitions between these states, selection rules, and symmetry.  

The phenomenal growth of all forms of spectroscopy over the past eight decades has contributed enormously to our understanding of molecular structure and properties. Today spectroscopy covers a broad field including the modern magnetic resonance techniques, non-linear, laser and fiber-based spectroscopy, surface and surface-enhanced spectroscopy, pico- and femtosecond time resolved spectroscopy, and many more. This up-to-date resource discusses several forms of spectroscopy that are used in many fields of science, such as fluorescence, surface spectroscopies, linear and non-linear Raman spectroscopy and spin spectroscopy. This important text: 

  • Contains the physics and mathematics needed to understand spectroscopy  
  • Explores spectroscopic methods the are widely used in chemistry, biophysics, biology, and materials science 
  • Offers a text written by an experienced lecturer and practitioner of spectroscopic methods 
  • Includes detailed explanations and worked examples   

Written for chemistry, biochemistry, material sciences, and physics students, Quantum Mechanical Foundations of Molecular Spectroscopy provides an accessible text for understanding molecular spectroscopy.  

Preface xi
Introduction xv
1 Transition from Classical Physics to Quantum Mechanics
1(14)
1.1 Description of Light as an Electromagnetic Wave
2(1)
1.2 Blackbody Radiation
3(2)
1.3 The Photoelectric Effect
5(2)
1.4 Hydrogen Atom Absorption and Emission Spectra
7(3)
1.5 Molecular Spectroscopy
10(2)
1.6 Summary
12(3)
References
12(1)
Problems
12(3)
2 Principles of Quantum Mechanics
15(22)
2.1 Postulates of Quantum Mechanics
16(4)
2.2 The Potential Energy and Potential Functions
20(1)
2.3 Demonstration of Quantum Mechanical Principles for a Simple, One-Dimensional, One-Electron Model System: The Particle in a Box
21(6)
2.3.1 Definition of the Model System
21(2)
2.3.2 Solution of the Particle-in-a-Box Schrodinger Equation
23(2)
2.3.3 Normalization and Orthogonality of the PiB Wavefunctions
25(2)
2.4 The Particle in a Two-Dimensional Box, the Unbound Particle, and the Particle in a Box with Finite Energy Barriers
27(4)
2.4.1 Particle in a 2D Box
27(1)
2.4.2 The Unbound Particle
28(1)
2.4.3 The Particle in a Box with Finite Energy Barriers
29(2)
2.5 Real-World PiBs: Conjugated Polyenes, Quantum Dots, and Quantum Cascade Lasers
31(6)
2.5.1 Transitions in a Conjugated Polyene
31(2)
2.5.2 Quantum Dots
33(1)
2.5.3 Quantum Cascade Lasers
33(1)
References
34(1)
Problems
35(2)
3 Perturbation of Stationary States by Electromagnetic Radiation
37(12)
3.1 Time-Dependent Perturbation Treatment of Stationary-State Systems by Electromagnetic Radiation
37(3)
3.2 Dipole-Allowed Absorption and Emission Transitions and Selection Rules for the Particle in a Box
40(2)
3.3 Einstein Coefficients for the Absorption and Emission of Light
42(3)
3.4 Lasers
45(4)
References
47(1)
Problems
47(2)
4 The Harmonic Oscillator, a Model System for the Vibrations of Diatomic Molecules
49(20)
4.1 Classical Description of a Vibrating Diatomic Model System
49(2)
4.2 The Harmonic Oscillator Schrodinger Equation, Energy Eigenvalues, and Wavefunctions
51(5)
4.3 The Transition Moment and Selection Rules for Absorption for the Harmonic Oscillator
56(3)
4.4 The Anharmonic Oscillator
59(3)
4.5 Vibrational Spectroscopy of Diatomic Molecules
62(3)
4.6 Summary
65(4)
References
66(1)
Problems
66(3)
5 Vibrational Infrared and Raman Spectroscopy of Polyatomic Molecules
69(24)
5.1 Vibrational Energy of Polyatomic Molecules: Normal Coordinates and Normal Modes of Vibration
69(4)
5.2 Quantum Mechanical Description of Molecular Vibrations in Polyatomic Molecules
73(3)
5.3 Infrared Absorption Spectroscopy
76(5)
5.3.1 Symmetry Considerations for Dipole-Allowed Transitions
76(1)
5.3.2 Line Shapes for Absorption and Anomalous Dispersion
77(1)
5.3.2.1 Line Shapes and Lifetimes
77(2)
5.3.2.2 Anomalous Dispersion
79(2)
5.4 Raman Spectroscopy
81(6)
5.4.1 General Aspects of Raman Spectroscopy
81(1)
5.4.2 Macroscopic Description of Polarizability
81(2)
5.4.3 Quantum Mechanical Description of Polarizability
83(4)
5.5 Selection Rules for IR and Raman Spectroscopy of Polyatomic Molecules
87(1)
5.6 Relationship between Infrared and Raman Spectra: Chloroform
88(2)
5.7 Summary: Molecular Vibrations in Science and Technology
90(3)
References
91(1)
Problems
91(2)
6 Rotation of Molecules and Rotational Spectroscopy
93(22)
6.1 Classical Rotational Energy of Diatomic and Polyatomic Molecules
94(3)
6.2 Quantum Mechanical Description of the Angular Momentum Operator
97(2)
6.3 The Rotational Schrodinger Equation, Eigenfunctions, and Rotational Energy Eigenvalues
99(5)
6.4 Selection Rules for Rotational Transitions
104(1)
6.5 Rotational Absorption (Microwave) Spectra
105(5)
6.5.1 Rigid Diatomic and Linear Molecules
105(3)
6.5.2 Prolate and Oblate Symmetric Top Molecules
108(2)
6.5.3 Asymmetric Top Molecules
110(1)
6.6 Rot-Vibrational Transitions
110(5)
References
113(1)
Problems
113(2)
7 Atomic Structure: The Hydrogen Atom
115(16)
7.1 The Hydrogen Atom Schrodinger Equation
116(2)
7.2 Solutions of the Hydrogen Atom SchrOdinger Equation
118(6)
7.3 Dipole Allowed Transitions for the Hydrogen Atom
124(1)
7.4 Discussion of the Hydrogen Atom Results
124(2)
7.5 Electron Spin
126(3)
7.6 Spatial Quantization of Angular Momentum
129(2)
References
130(1)
Problems
130(1)
8 Nuclear Magnetic Resonance (NMR) Spectroscopy
131(20)
8.1 General Remarks
131(1)
8.2 Review of Electron Angular Momentum and Spin Angular Momentum
132(2)
8.3 Nuclear Spin
134(3)
8.4 Selection Rules, Transition Energies, Magnetization, and Spin State Population
137(3)
8.4.1 Electric Dipole Selection Rules for a One-Spin Nuclear System
137(1)
8.4.2 Transition Energies
138(1)
8.4.3 Magnetization
138(1)
8.4.4 Spin State Population Analysis
139(1)
8.5 Chemical Shift
140(1)
8.6 Multispin Systems
141(5)
8.6.1 Noninteracting Spins
141(2)
8.6.2 Interacting Spins: Spin-Spin Coupling
143(1)
8.6.3 Interaction of Multiple Spins
144(2)
8.7 Pulse FT NMR Spectroscopy
146(5)
8.7.1 General Comments
146(1)
8.7.2 Description of NMR Event in Terms of the "Net Magnetization"
147(1)
References
148(1)
Problems
149(2)
9 Atomic Structure: Multi-electron Systems
151(12)
9.1 The Two-electron Hamiltonian, Shielding, and Effective Nuclear Charge
151(1)
9.2 The Pauli Principle
152(1)
9.3 The Aufbau Principle
153(2)
9.4 Periodic Properties of Elements
155(1)
9.5 Atomic Energy Levels
156(4)
9.5.1 Good and Bad Quantum Numbers and Term Symbols
156(3)
9.5.2 Selection Rules for Transitions in Atomic Species
159(1)
9.6 Atomic Spectroscopy
160(1)
9.7 Atomic Spectroscopy in Analytical Chemistry
161(2)
References
162(1)
Problems
162(1)
10 Electronic States and Spectroscopy of Polyatomic Molecules
163(36)
10.1 Molecular Orbitals and Chemical Bonding in the H2+ Molecular Ion
163(5)
10.2 Molecular Orbital Theory for Homonuclear Diatomic Molecules
168(3)
10.3 Term Symbols and Selection Rules for Homonuclear Diatomic Molecules
171(2)
10.4 Electronic Spectra of Diatomic Molecules
173(4)
10.4.1 The Vibronic Absorption Spectrum of Oxygen
173(2)
10.4.2 Vibronic Transitions and the Franck-Condon Principle
175(2)
10.5 Qualitative Description of Electronic Spectra of Polyatomic Molecules
177(4)
10.5.1 Selection Rules for Electronic Transitions
178(1)
10.5.2 Common Electronic Chromophores
178(1)
10.5.2.1 Carbonyl Chromophore
178(1)
10.5.2.2 Olefins
179(1)
10.5.2.3 Benzene
180(1)
10.5.2.4 Other Aromatic Molecules
180(1)
10.5.2.5 Transition Metals in the Electrostatic Field of Ligands
181(1)
10.6 Fluorescence Spectroscopy
181(4)
10.6.1 Fluorescence Energy Level (Jablonski) Diagram
182(1)
10.6.2 Intersystem Crossing and Phosphorescence
183(1)
10.6.3 Two-Photon Fluorescence
183(1)
10.6.4 Summary of Mechanisms for Raman, Resonance Raman, and Fluorescence Spectroscopies
184(1)
10.7 Optical Activity: Electronic Circular Dichroism and Optical Rotation
185(14)
10.7.1 Circularly Polarized Light and Chirality
185(2)
10.7.2 Manifestation of Optical Activity: Optical Rotation, Optical Rotatory Dispersion and Circular Dichroism
187(1)
10.7.3 Optical Activity of Asymmetric Molecules: The Magnetic Transition Moment
188(3)
10.7.4 Optical Activity of Dissymmetric Molecules: Transition Coupling and the Exciton Model
191(1)
10.7.5 Vibrational Optical Activity
192(1)
References
193(1)
Problems
194(5)
11 Group Theory and Symmetry
199(58)
11.1 Symmetry Operations and Symmetry Groups
200(4)
11.2 Group Representations
204(7)
11.3 Symmetry Representations of Molecular Vibrations
211(3)
11.4 Symmetry-Based Selection Rules for Dipole-Allowed Processes
214(3)
11.5 Selection Rules for Raman Scattering
217(1)
11.6 Character Tables of a Few Common Point Groups
218(3)
References
219(1)
Problems
219(2)
Appendix 1 Constants and Conversion Factors
221(2)
Appendix 2 Approximative Methods: Variation and Perturbation Theory
223(10)
A2.1 General Remarks
223(1)
A2.2 Variation Method
224(1)
A2.3 Time-independent Perturbation Theory for Nondegenerate Systems
225(1)
A2.4 Detailed Example of Time-independent Perturbation: The Particle in a Box with a Sloped Potential Function
226(4)
A2.5 Time-dependent Perturbation of Molecular Systems by Electromagnetic Radiation
230(1)
Reference
231(2)
Appendix 3 Nonlinear Spectroscopic Techniques
233(2)
A3.1 General Formulation of Nonlinear Effects
233(1)
A3.2 Noncoherent Nonlinear Effects: Hyper-Raman Spectroscopy
234(1)
A3.3 Coherent Nonlinear Effects
235(8)
A3.3.1 Second Harmonic Generation
236(1)
A3.3.2 Coherent Anti-Stokes Raman Scattering (CARS)
237(3)
A3.3.3 Stimulated Raman Scattering (SRS) and Femtosecond Stimulated Raman Scattering (FSRS)
240(2)
A3.4 Epilogue
242(1)
References
242(1)
Appendix 4 Fourier Transform (FT) Methodology
243(10)
A4.1 Introduction to Fourier Transform Spectroscopy
243(1)
A4.2 Data Representation in Different Domains
244(1)
A4.3 Fourier Series
244(3)
A4.4 Fourier Transform
247(1)
A4.5 Discrete and Fast Fourier Transform Algorithms
248(1)
A4.6 FT Implementation in EXCEL or MATLAB
249(2)
References
251(2)
Appendix 5 Description of Spin Wavefunctions by Pauli Spin Matrices
253(4)
A5.1 The Formulation of Spin Eigenfunctions α and β as Vectors
254(1)
A5.2 Form of the Pauli Spin Matrices
255(1)
A5.3 Eigenvalues of the Spin Matrices
256(1)
Reference 257(2)
Index 259
Professor Max Diem is based in the Department of Physical and Biophysical Chemistry at Northeastern University. He did his first degree at the University of Karlsruhe and then his PhD at the University of Toledo in OH. Until 2005 he was at the Central University of New York before moving to Northeastern University. His research interests are is centered on the development of physical / optical methods for medical diagnosis in tissue diagnostics.
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