CH4P3-Advanced Techniques in Physical Chemistry

Module Provider: Chemistry
Number of credits: 10 [5 ECTS credits]
Terms in which taught: Spring term module
Non-modular pre-requisites:
Modules excluded:
Current from: 2018/9

Module Convenor: Prof Georg Held


Type of module:

Summary module description:
Modern Measurement and Modelling Techniques in Physical Chemistry for MChem students.

To provide students with an understanding of modern measurement and modelling techniques used in physical chemistry to investigate gas-phase molecules, solids and their surfaces.

Assessable learning outcomes:
Students should be able to describe the essential components, as well as the principles of operation of a wide range of advanced techniques used in physical chemistry. They should be able to use their understanding to draw quantitative conclusions about structures from data provided by the various measurement techniques. They should also be able to interpret the results of molecular simulations and assess the applicability of different modelling techniques for the theoretical investigation of different types of chemical problems.

Additional outcomes:

Students will gain hands-on, practical experience of the application of computational quantum chemical methods for the study of chemical problems. Students will also see how X-ray and electron-based techniques are applied in research through a visit to the Diamond Light Source.

Outline content:

Characterisation of Materials with Electrons and X-rays:

Physical principles (electronic structure of molecules and solids, excitation of electrons by photons, diffraction of electrons); Experimental requirements (creation of vacuum, X-ray sources, synchrotrons, electron energy analysers); Photoelectron spectroscopy; Auger electron spectroscopy; X-ray absorption spectroscopy (NEXAFS, EXAFS); Electron diffraction (LEED); Electron microscopy; Applications in Chemistry.

Electronic structure modelling in molecules and solids:

Introduction to Computational Chemistry; Classical force fields vs quantum-mechanical models; General approximations in electronic structure calculations; Hartree-Fock (HF) theory; The concepts of exchange and correlation; Post-HF methods (CI, MPn, etc.); Density functional theory (DFT) and its limitations; Post-DFT methods (hybrid functionals and DFT+U); Pseudopotentials; Electronic structure calculations in solids.

Brief description of teaching and learning methods:

Seventeen one-hour lectures and three-hours of computer-based practical work, backed up with two workshops and a visit to Diamond Light Source.

Contact hours:
  Autumn Spring Summer
Lectures 17
Practicals classes and workshops 5
External visits 3
Guided independent study 75
Total hours by term 100.00
Total hours for module 100.00

Summative Assessment Methods:
Method Percentage
Written exam 100

Summative assessment- Examinations:
1.5 hrs

Summative assessment- Coursework and in-class tests:

Formative assessment methods:

Formative assessment will be given on the Workshops and Practical session work.

Penalties for late submission:

The following penalties will be applied for work submitted late:

Where the piece of work is submitted after the original deadline (or any formally agreed extension to the deadline): 10% of the total marks available for that piece of work will be deducted from the mark for each working day (or part thereof) following the deadline up to a total of five working days;

Where the piece of work is submitted more than five working days after the original deadline (or any formally agreed extension to the deadline): a mark of zero will be recorded.

The University policy statement on penalties for late submission can be found at: .

You are strongly advised to ensure that coursework is submitted by the relevant deadline. You should note that it is advisable to submit work in an unfinished state rather than to fail to submit any work.

Assessment requirements for a pass:
An overall mark of 50%.

Reassessment arrangements:

Reassessment will be held in August and will be by examination only worth 100%.

Additional Costs (specified where applicable):

1) Required text books: 2) Specialist equipment or materials: 3) Specialist clothing, footwear or headgear: 4) Printing and binding: 5) Computers and devices with a particular specification: 6) Travel, accommodation and subsistence:

Last updated: 10 September 2018


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