Fundamental Concepts of Molecular Spectroscopy 1st Edition by Abani Bhuyan ISBN 9781000839364 1000839362

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Product details:
ISBN 10: 1000839362
ISBN 13: 9781000839364
Author: Abani Bhuyan

Fundamental Concepts of Molecular Spectroscopy 1st Edition Table of contents:

1 Electromagnetic Wave Nature of Light

1.1 Gauss’s Law of Electrostatics

1.2 Gauss’s Law of Magnetism

1.3 Faraday’s Law of Induced Electric Field

1.4 Ampere’s Law of Induced Magnetic Field

1.5 Maxwell’s Equations

1.6 Wave Equation

1.7 Homogeneous Traveling Plane Wave

1.8 Wave Packet

Problems

Bibliography

2 Postulates of Quantum Mechanics

2.1 Stern-Gerlach Experiment

2.2 Postulates of Quantum Mechanics

2.2.1 Postulate 1

2.2.2 Postulate 2

2.2.3 Postulate 3

2.2.4 Postulate 4

2.2.5 Postulate 5

2.2.6 Postulate 6

2.3 Perturbation Theory

2.3.1 Perturbation of a Nondegenerate System

2.3.2 Perturbation of a Degenerate State

Problems

Bibliography

3 Semiclassical Theory of Spectroscopic Transition

3.1 Two-Level System

3.2 System-Radiation Interaction

3.3 Time Development of Eigenstate Probabilities

3.4 Probability Expressions

3.5 Rabi Oscillations

3.6 Transition Probability and Absorption Coefficient

3.7 Limitations of the Theory

3.8 Collisional Line Broadening

3.9 Line Broadening from Excited State Lifetime

3.10 Spectral Line Shape and Line Width

3.10.1 Homogeneous or Lorentzian Line Shape

3.10.2 Inhomogeneous or Gaussian Line Shape

3.10.3 Doppler Interpretation of Inhomogeneous Line Shape

Problems

Further Reading

4 Hydrogen Atom Spectra

4.1 Free Hydrogen Atom

4.2 Eigenvalues, Quantum Numbers, Spectra, and Selection Rules

4.3 Hydrogen Atom in External Magnetic Field: Zeeman Effect and Spectral Multiplets

4.3.1 Magnetic Moment in External Magnetic Field

4.3.2 Larmor Precession

4.3.3 Eigenstate, Operator, and Eigenvalue in External Magnetic Field

4.4 Anomalous Zeeman Effect and Further Splitting of Spectra

4.4.1 Electron Spin and Spin Magnetic Moment

4.4.2 Lande -factor

4.4.3 Spin-Orbit Coupling

4.4.4 Spin-Orbit Coupling Energy

4.4.5 Spectroscopic Notation

4.4.6 Fine Structure of Atomic Spectra

4.4.7 Splitting of Degeneracy: Anomalous Zeeman Effect

4.5 Zeeman Effect in Weak Magnetic Field

4.6 Zeeman Splitting Changeover from Weak to Strong Magnetic Field

4.7 Electron-Nuclear Hyperfine Interaction

4.8 Zeeman Splitting of Hyperfine Energy Levels

4.8.1 Zeeman Splitting of Hyperfine States in Weak Magnetic Field

4.8.2 Hyperfine States of Hydrogen Atom in Strong Magnetic Field

4.9 Stark Effect

4.9.1 Hydrogen Atom in External Electric Field

4.9.2 Effect on the Level

4.9.3 Effect on the Level

Problems

Bibliography

5 Molecular Eigenstates

5.1 Born-Oppenheimer Approximation

5.2 Solution of the Total Schrödinger Equation

5.3 States of Nuclear Motion

5.4 Adiabatic and Nonadiabatic Processes

5.5 Molecular Potential Energy States

5.5.1 One-Electron Hydrogen-Like Atom States

5.5.2 Molecular Electronic States Derived from Atom States

5.6 LCAO-MO

5.7 Molecular Eigenstates of H2+

5.8 Molecular Eigenstates of H2

5.9 Singlet and Triplet Excited States of H2

5.10 Electric Dipole Transition in H2

5.11 Molecular Orbital Energy and Electronic Configuration

5.12 Molecular Orbitals of Heteronuclear Diatomic Molecule

5.13 Molecular Orbitals of Large Systems

5.13.1 LCAO-MO of Porphyrins

5.13.2 Free-Electron Orbitals of Porphyrins

Problems

Bibliography

6 Elementary Group Theory

6.1 Symmetry Operations

6.1.1 Rotation

6.1.2 Reflection

6.1.3 Improper Rotation

6.1.4 Inversion

6.2 Point Group

6.2.1 Properties of Point Groups

6.2.2 Representation of Symmetry Operators of a Group

6.3 Group Representations

6.4 Labels of Irreducible Representations

6.5 Reduction of Representations to Irreducible Representations

6.6 Direct Product of Irreducible Representations

6.7 Applications

6.7.1 Energy Eigenvalues of Molecular Orbitals

6.7.2 Removal of Energy Degeneracy by Perturbation

6.7.3 General Selection Rules for Electronic Transitions

6.7.4 Specific Transition Rules

Problems

Bibliography

7 Rotational Spectra

7.1 Rotational Spectra of Diatomic Molecules

7.1.1 Schrödinger Equation for Diatomic Rotation

7.1.2 Rotational Energy of Rigid Rotor

7.1.3 Rotational Energy of Non-Rigid Rotor

7.1.4 Stationary State Eigenfunctions and Rotational Transitions

7.1.5 Energy Levels and Representation of Pure Rotational Spectra

7.2 Rotational Spectra of Polyatomic Molecules

7.2.1 Rotational Inertia

7.2.2 Energy of Rigid Rotors

7.2.3 Wavefunctions of Symmetric Tops

7.2.4 Commutation of Rotational Angular Momentum Operators

7.2.5 Eigenvalues for Tops

7.2.6 Selection Rules for Polyatomic Rotational Transition

Problems

Bibliography

8 Diatomic Vibrations, Energy, and Spectra

8.1 Classical Description of an Oscillator

8.2 Schrödinger Equation for Nuclear Vibration

8.3 Selection Rules for Vibrational Transitions

8.4 Rotational–Vibrational Combined Structure

Problems

Bibliography

9 Polyatomic Vibrations and Spectra

9.1 A Simple Classical Model to Define a Normal Mode

9.2 Vibrational Energy from Classical Mechanics

9.3 Solution of Lagrange’s Equation

9.4 Vibrational Hamiltonian and Wavefunction

9.5 Symmetry of Normal Modes

9.6 Finding the Vibrational Frequencies

9.7 Activity of Normal Modes of Vibration

9.8 Secondary Band Manifold in Infrared Spectra

9.8.1 Overtone Band

9.8.2 Hot Band

9.8.3 Combination Band

9.8.4 Fermi Resonance Band

9.8.5 Vibrational Angular Momentum and Coriolis-Perturbed Band Structure

9.9 Rotational Band Structure in Vibrational Bands

9.10 Selection Rules for Vibrational Transition

Problems

Bibliography

10 Raman Spectroscopy

10.1 Light Scattering

10.2 Frequencies of Rayleigh and Raman-Scattered Light

10.3 Limitation of the Classical Theory of Raman Scattering

10.4 Brillouin Scattering

10.5 Raman Tensor

10.5.1 Polarizability Tensor Ellipsoid

10.5.2 Nomenclature of the Polarizability Tensor

10.5.3 Anisotropy of Polarizability

10.5.4 Isotropic Average of Scattered Intensity

10.6 Semi-Classical Theory of Raman Scattering

10.6.1 Rotational Raman Spectra

10.6.2 Vibration-Rotation Raman Spectra

10.7 Raman Tensor and Vibrational Symmetry

10.8 Secondary or Coupled Bands in Raman Spectra

10.9 Solution Phase Raman Scattering

10.10 Resonance Raman Scattering

10.11 Sundries and Outlook

Problems

Bibliography

11 Electronic Spectra

11.1 Energy Term-Value Formulas for Molecular States

11.2 Dipole Transitions in the Electronic-Vibrational-Rotational Spectra

11.3 Electronic Transition Dipole with Nuclear Configurations

11.4 Franck-Condon Factor

11.5 Progression of Vibrational Absorption in an Electronic Band

11.6 Analysis of Vibrational Bands

11.7 Analysis Rotational Bands

11.8 Electron-Nuclear Rotational Coupling and Splitting of Rotational Energy Levels

11.8.1 Hund’s Cases

11.8.2 -type Doubling

11.9 Selection Rules for Electronic Transitions in Diatomic Molecules

11.9.1 Symmetry-Based General Rules for Electronic Transitions

11.9.2 Selection Rules

11.9.3 Selection Rules Pertaining to Hund’s Coupling Cases

11.10 Perturbation Manifests in Vibronic Spectra

11.10.1 Rotational Perturbation and Kronig’s Selection Rules

11.10.2 Frequency Shift and -doubling in Rotational Perturbation

11.10.3 Vibrational Perturbation

11.10.4 Predissociation

11.10.5 Diffused Molecular Spectra

11.11 Stark Effect in Rotational Transitions: Observation and Selection Rules

11.12 Zeeman Effect on Rotational Energy Levels and Selection Rules

11.13 Magnetooptic Rotational Effect

Problems

Bibliography

12 Vibrational and Rotational Coherence Spectroscopy

12.1 Ultrashort Time of Spectroscopy

12.2 Wave Packet

12.3 Coherence

12.3.1 Linear Superposition and Interference

12.3.2 Vibrational Coherence

12.3.3 Rotational Coherence

12.3.4 Coherence Decay

12.4 Wave Packet Oscillation

12.5 Frequency Spectrum of Time-Domain Coherence

12.6 Assignment of Vibrational Bands

12.7 Pure Rotational Coherence

12.8 Density Operator, Coherence, and Coherence Transfer

12.8.1 Homogeneous and Statistical Mixture of States of a System

12.8.2 Density Operator

12.8.3 Time Evolution of the Density Operator

12.8.4 Matrix Representation of the Unitary Transformation Superoperator

12.8.5 Matrix Representation of the Commutator Superoperator

12.8.6 Partial Density Matrix

12.8.7 Density Operator Expression Using Irreducible Tensor Operator

12.9 Density Matrix Treatment of an Optical Experiment

Problems

Bibliography

13 Nuclear Magnetic Resonance Spectroscopy

13.1 Nuclear Spin of Different Elements

13.2 Excited-State Nuclear Spin

13.3 Nuclear Spin Angular Momentum and Magnetic Moment

13.4 Zeeman Splitting of Nuclear Energy Levels

13.5 Larmor Precession of Angular Momentum

13.6 Transition Torque Mechanics

13.7 Spin Population and NMR Transition

13.7.1 Static Field Dependence of Signal Intensity

13.7.2 Nuclear Receptivity

13.7.3 Macroscopic Magnetization

13.8 Bloch Equations and Relaxation Times

13.9 The Rotating Frame

13.10 Bloch Equations in the Rotating Frame

13.11 RF Pulse and Signal Generation

13.12 Origin of Chemical Shift: Local Shielding

13.13 Long-Range Shielding

13.13.1 Ring Current Effect,

13.13.2 Electric Field Effect,

13.13.3 Bond Magnetic Anisotropy,

13.13.4 Shielding by Hydrogen Bonding,

13.13.5 Hyperfine Shielding,

13.13.6 Shielding from Solvent Effect,

13.13.7 Chemical Shift Scale

13.14 Spin-Spin Coupling

13.15 Basic Theory of the Origin of Nuclear Spin Relaxation

13.16 Mechanism of Spin Relaxation

13.16.1 Shielding Anisotropy

13.16.2 Spin-Rotation Interaction

13.16.3 Scalar Interaction

13.16.4 Paramagnetic Effect

13.16.5 Dipole-Dipole Interaction

13.17 Dipolar Interaction and Cross-Relaxation

13.18 Effect of Dipolar Interaction on Nuclear Relaxation

13.19 Spin Cross-Relaxation: Solomon Equations

13.20 Nuclear Overhauser Effect (NOE)

13.20.1 Positive and Negative NOE

13.20.2 Direct and Indirect NOE Transfer

13.20.3 Rotating Frame Overhauser Effect

13.20.4 Transient NOE

13.21 Chemical Exchange

13.21.1 Effect of Chemical Exchange on Line Shape

13.21.2 One-Sided Chemical Reaction

13.22 Hahn Echo and Double Resonance

13.23 Echo Modulation and -spectroscopy

13.24 Heteronuclear -spectroscopy

13.25 Polarization Transfer (INEPT and Refocused INEPT)

13.26 Two-Dimensional -resolved Spectroscopy

13.26.1 Absence of Coherence Transfer in 2D -spectroscopy

13.26.2 2D -spectroscopy in Strong Coupling Limit

13.27 Density Matrix Method in NMR

13.27.1 Outline of the Density Matrix Apparatus in NMR

13.27.2 Expression of Nuclear Spin Density Operators

13.27.3 Transformations of Product Operators

13.28 Homonuclear Correlation Spectroscopy (COSY)

13.29 Relayed Correlation Spectroscopy (Relay COSY)

13.30 Total Correlation Spectroscopy (TOCSY)

13.31 2D Nuclear Overhauser Enhancement Spectroscopy (NOESY)

13.32 Pure Exchange Spectroscopy (EXSY)

13.33 Phase Cycling, Spurious Signals, and Coherence Transfer

13.34 Coherence Transfer Pathways

13.35 Magnetic Field Gradient Pulse

13.36 Heteronuclear Correlation Spectroscopy

13.37 3D NMR

13.37.1 Dissection of a 3D Spectrum

13.37.2 NOESY−[1H−15N]HSQC

13.37.3 Triple-Resonance 3D Spectroscopy

13.38 Calculation of 3D Molecular Structure

Problems

Bibliography

Index

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