Introductory description

N/A

Module web page

Module aims

Outline syllabus

This is an indicative module outline only to give an indication of the sort of topics that may be covered. Actual sessions held may differ.

Electronic Structure Calculations: Introduction to MO theory, Variational principle, Hartree-Fock
theory, Configuration Interaction and other past-Hartree-Fock methods, Excited state
wavefunctions, Density Functional Theory, Calculating properties of chemical structures
and reactions using electronic structure methods.

Electronic Spectroscopy: Born-Oppenheimer approximation and vibronic levels. Franck-Condon
principle. Absorption and emission.

Photophysics & Photochemistry: General introduction to photochemistry, light absorption and
electronically-excited states, the physical deactivation of excited states, radiative
processes of excited states, intramolecular radiationless transitions of excited states,
lasers and exemplar literature as discussion papers.

Learning outcomes

By the end of the module, students should be able to:

• Recognise the fundamental role of the variational principle in chemistry and its application to the computation of electronic structure of molecules.
• Describe how quantum chemical calculations can be used to investigate chemical reactions by, for example, calculating energy barriers and reaction rates
• Describe the advantages and disadvantages of different quantum chemical methods and their role in the interpretation of the experiment.
• Understand the nature of the states probed by electronic spectroscopy of molecules and the processes of radiative and non-radiative relaxations following excitation.
• Describe the difference between the reactivity in the ground and the excited molecular states and characterizing the different types of photochemical processes.
• Discuss contemporary research in chemistry based on electronic structure calculations and ultrafast spectroscopy and explore how these methods could be used as the basis of novel research projects.

Indicative reading list

A.R. Leach, Molecular Modelling, Principles and Applications
C. Cramer, Essentials of computational chemistry
G.H. Grant & W.G. Richards, Computational Chemistry
P. W. Atkins, Molecular Quantum Mechanics
N.J. Turro, Modern Molecular Photochemistry

Subject specific skills

Numeracy
Problem solving
Oral communication

Transferable skills

Numeracy
Problem solving
Oral communication