Content

II. Chemical Bond - An Introduction

III. Molecular Spectroscopy

IV. Symmetry of Molecules

V. Symmetry of Orbitals and Vibrations

VI. Spectroscopic Techniques
 
 

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Literature

Home Work/Examen

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#Constants and conversion table

I. Background

1. Quantum mechanics introduction
• Quantum mechanics and interaction with light
• Quantum mechanical wavefunctions
• one-dimensional particle-in-a-box.
• Atomic Energy Levels
• Harmonic oscillator
• Solid State Band Theory
2. Introduction to Spectroscopy
• Light (electromagnetic radiation)
• Light: interaction with matter
• Born-Oppenheimer approximation
• Molecular Energy Levels
• Ground state of a diatomic molecule
• Fluorescence from a molecular excited state
• Jablonski diagram showing molecular relaxation pathways

II. Chemical Bond - An Introduction

1. Approximations
• stationary perturbation (degenerate state)
• time dependant perturbation
• variational method
2. Wave function Expansion
• Expansion of a vector in quantum mechanics
• Dynamics of simple breakage of bond
3. Linear Combination of Atomic Orbitals (LCAO)
• The Ionic Molecule H₂⁺ as a Model for the Bond in Chemistry
4. Homonuclear Molecules
• Successful Combinations of Atomic Orbitals
• Energy Levels of Molecular Orbitals
• Spectroscopic notation for linear molecules
5. Heteronuclear Molecules
• Hybridization
• Construction of Orthogonal Hybrids
• Illustration of Hybrid Orbitals
6. Term Symbols and Selection Rules for Electronic Transistions
7. Hückel's Approach to Molecular Orbitals
• Application to the Acrolein Molecule
8. Metals - Band Structure

III. Molecular Spectroscopy

1. Introduction
2. Optical Transitions
• Comparison with the experiment
• Line width and line shape
• Laser
3. Rotational Spectra
• Spherical Top
• Symmetric Top
• Linear Top
• Asymmetric Top
• Elastic Rotator
• Selection rules for pure rotational spectra
4. Vibrational- and Rotational-vibrational spectra
• Interactive simulation of spectra
5. Electronic transitions
• Vibrational spectra - Franck-Condon Principle
• Electronic transitions and rotational states
6. Dissociation and Predissociation
7. Ionization, Photoelectron Spectroscopy and REMPI

IV. Molecular Symmetry

1. General aspects of symmetry
2. Molecular symmetry
3. Symmetry elemente and operations
• Identity E
• Rotation C_n
• Inversion i
• Reflection σ
• Rotatory-reflection S_n
4. Symmetry classification of molecules
• Groups and their representations
• Matrix representation of symmetry operations
• Flow chart based determination of symmetry point groups
5. Overview - Symmetry groups of molecules
• Mulliken symbols
• Product rules
• Term symbols

V. Symmetry of Orbitals and Vibrations

1. Symmetry Adapted AOs
• AH₂ - Molecular Orbitals of Water
• Molecules AB₂
2. The Rules of Walsh
• For Molecules AH₂
• For Molecules AB₂
• For Molecules AH₃
• For Molecules AB₃
3. Symmetry and Bonding in molecules AB_n and AB_mC_n
4. Symmetry Aspects of Electronic Transitions
5. Symmetry in Chemical Reactions - The Rules of Woodward and Hoffmann
6. Symmetry of Vibrations (Normal Modes)
• Vibrational Modes and Symmetry for the Water Molecules
• Selection Rules for Transitions between vibrational modes
• Selection Rules in Raman Spectroscopy

VI. Spectroscopic Techniques

1. Atomic Spectroscopy
• absorption (AA)
• emission (AES, OES)
• fluorescence (AFS)
• resonance ionization (RIS)
2. X-ray and Electron Spectroscopy
• x-ray fluorescence
• electron optics
• x-ray photoelectron (XPS, ESCA)
• Auger electron
3. Mass Spectrometry
4. Molecular Spectroscopy
• Raman
• infrared (FTIR)
• near-infrared (NIR)
• laser-induced fluorescence (LIF)
• high-resolution laser spectroscopy
5. Nonlinear Spectroscopy
• second-harmonic generation
• two-photon absorption
• CARS

• The Cubic System
• The Tetragonal System
• The Rhombohedral System
• The Monoclinic System
• The Triclinic System
• The Trigonal System
• The Hexagonal System

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