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Curricular information is subject to change
By the end of this module it is to be expected that the students will have acquired an understanding of the following concepts and principles and that they will be able to:
Part 1: Quantum Mechanics Recap & Toolkit
• Articulate the postulates of quantum mechanics
• Describe eigenvalue equations, observables, operators, and Hermitian operators
• Recognise and describe orthogonal eigenfunctions (Dirac notation, Kronecker delta)
• Use Dirac notation to write matrix elements and to restate the definition of a Hermitian operator and of an expectation value
• Outline the use of timeindependent perturbation theory as a method of approximation
• Apply timedependent perturbation theory to the mechanism of interaction of light with quantum states and understand how transitions between states depend on the strength of the electromagnetic field and on the transition dipole moment
Part 2: Spectroscopy – Generalities
• Understand the use of the BornOppenheimer approximation in the estimation of the molecular potential energy curve
• Understand the general features of molecular spectroscopy including experimental measurement methods and the nature and impact of selection rules and transition moments
Part 3: Molecular Rotational Spectroscopy
• Understand pure rotation spectra of molecules
• Describe molecular moments of inertia, rotational energy levels and rotational transitions
Part 4: Molecular Vibrational Spectroscopy
• Understand the vibrations of diatomic molecules
• Describe the types of molecular vibrations, and the nature and impact of selection rules and anharmonicity on vibrational spectra
• Describe the vibrations of polyatomic molecules in terms of normal modes
• Describe the infrared absorption spectra of polyatomic molecules
Part 5: Aspects of Electron Spin
• Describe the property of electron spin
• Describe the Pauli principle and its implications for the Pauli exclusion principle, Hund’s rules, and the nature of singlet and triplet states
Part 6: Electronic Spectroscopy of Molecules
• Understand the characteristics of electronic transitions and their selection rules
• Describe the electronic spectra of diatomic molecules, and how the FranckCondon principle leads to the vibrational structure of electronic spectra
• Describe the electronic transitions of representative organic chromophores
• Describe the electronic transitions of simple transition metal compounds
Part 7: Fates of Electronically Excited States
• Understand and illustrate possible fates of electronically excited states
• Describe the fluorescence lifetime and the fluorescence quantum yield
Part 8: Lasers
• Describe the operating principle of the laser
• Explain some uses of lasers in chemistry
Part 1: Quantum Mechanics Recap & Toolkit
• Postulates of Quantum Mechanics
• Eigenvalue Equations, Observables, Operators, Hermitian Operators
• Eigenfunctions are Orthogonal – Dirac Notation, Kronecker Delta
• Matrix Elements, Hermitian Operators Restated
• Eigenvalues are Real – Expectation Value
• Timeindependent Perturbation Theory
• Timedependent Perturbation Theory
• Transition Dipole Moment
Part 2: Spectroscopy – Generalities
• Emission, Absorption, Transitions
• Electromagnetic Radiation, Quantisation, Photons, Units
• BornOppenheimer Approximation
• Molecular Energy Levels, Their Quantisation, and Their Occupancy
• Spectrometers, BeerLambert Law, Absorption Coefficient
• Stimulated Absorption, Stimulated Emission, Spontaneous Emission
• Selection Rules and Transition Moments
• Linewidths of Spectral Lines
Part 3: Molecular Rotational Spectroscopy
• Rotations of Heteronuclear Diatomic Molecules – Rigid Rotor, Moment of Inertia, ParticleonaSphere, Quantised Energy Levels, Selection Rules, Appearance of Spectra
• Rotations of Polyatomic Molecules – Linear, Symmetric, and Spherical Rotors, Quantised Energy & Angular Momentum, Degeneracy of Levels, Centrifugal Distortion, Selection Rules, Appearance of Spectra
Part 4: Molecular Vibrational Spectroscopy
• Vibrations of Heteronuclear Diatomic Molecules – Hooke’s Law, Parabolic Potential, Harmonic Oscillator, Quantised Energy Levels, Selection Rules, Appearance of Spectra, Anharmonicity, Convergence of Levels, Selection Rules, Spectra, Bond Dissociation Energy, BirgeSponer Plot, VibrationRotation Spectra, Method of Combination Differences
• Vibrations of Polyatomic Molecules – Normal Modes, Harmonic Approximation, Selection Rules, Spectra, IR Spectroscopy in Chemistry
Part 5: Aspects of Electron Spin
• Spin Angular Momentum
• Orbital Approximation
• Pauli Exclusion Principle
• Pauli Principle
• Hund’s Rule & Spin Correlation
• HartreeFock Selfconsistent Field Procedure
• Singlet & Triplet States
Part 6: Electronic Spectroscopy of Molecules
• BornOppenheimer Approximation, Molecular Energy Levels
• Selection Rules – Role of Electron Spin & Molecular Orbital Symmetry
• Vibrational Structure of Electronic Spectra – FranckCondon Principle
• Electronic Absorption Spectrum of I2
• Polyatomic Molecules – Chromophores
• Organic Chromophores: Transitions (σ* ← σ; σ* ← n; π* ← π; π* ← n)
• Metal Complexes: Transitions (d – d; LMCT; MLCT)
Part 7: Fates of Electronically Excited States
• Excitation, Radiationless Relaxation, Fluorescence
• Solvent Effects on Fluorescence
• Intersystem Crossing, Phosphorescence
• Dissociation; Internal Conversion, Predissociation
• Jablonski Diagram
• Timescales of Photophysical Processes – Road to Photochemistry
• Primary Quantum Yield
• Decay of Excited Singlet States
• Fluorescence Lifetime & Fluorescence Quantum Yield
Part 8: Lasers
• Laser Action
• Population Inversion – Threelevel Laser, Fourlevel Laser
• Cavity & Mode Characteristics
• Examples of Lasers
• Nonlinear Optics – Frequency Doubling
• Use of Lasers to Study Chemical Dynamics
Student Effort Type  Hours 

Lectures  24 
Tutorial  4 
Practical  24 
Autonomous Student Learning  50 
Total  102 
CHEM20120 Physical Chemistry (Level 2) or equivalent
Description  Timing  Component Scale  % of Final Grade  

Exam (Inperson): Endoftrimester inperson written exam  n/a  Graded  No  60 

Practical Skills Assessment: Laboratory practical component based on specified experiments  n/a  Graded  No  30 

Assignment(Including Essay): Four homeworks/problem sheets  n/a  Graded  No  10 
Resit In  Terminal Exam 

Spring  Yes  2 Hour 
• Group/class feedback, postassessment
There will be four assignments based on problem solving with a particular emphasis on numerical skills development Lecturer will provide inperson tutorials to describe aim of each question, relevance to lecture material, approach to solution, and worked solution Assignment questions will bridge between the inclass lecture material, the learning outcomes, and the endoftrimester exam
Name  Role 

Mr Hans Eckhardt  Tutor 
Mr Karl Griffin  Tutor 
Chenxi Hao  Tutor 
Mr Shane O'Neill  Tutor 
Clara Zehe  Tutor 