Students will complete 2 elements of assessment for this module:
1. PRACTICAL PORTFOLIO, worth 50% of the module (learning outcomes 2, 3 and 4)
This will include a laboratory notebook, written reports of experiments, a reflective summary of knowledge and skills development (learning outcomes 3 and 4)
2. EXAMINATION 2, 1.5 hour worth 50% of the module – (learning outcomes 1 and 2)
Formative assessment: Students will be provided with formative assessment and feedback via practical classes, reports, and tutorial sessions and specimen exam/test questions

This module gives students an insight into how molecular parameters such as bond distances and angle can be determined by spectroscopic methods. Students are given an introduction into computational chemistry and its applications. Practical exercises illustrate the determination of bond distances and a comparison between experimental values and those from calculations.
Symmetry and Spectroscopy – simple harmonic oscillator model of diatomic molecule, anharmonic oscillator, force constants. Rotational and vibrational spectra. Infrared spectra of simple diatomic and triatomic molecules. Symmetry elements and assignment of point groups. Application of symmetry to predict infrared and Raman activity in simple species.
Surface chemistry – physical and chemical adsorption, Langmuir and BET isotherms. Rates of surface processes, catalytic activity of surfaces.
Computational Chemistry – non-computational methods of analysing structures, energy minimisation / geometry optimisation. Newton-Raphson minimisation. Molecular mechanics, strain energy, bond angle and torsional angles. Van der Waals interactions and dipole-dipole interactions. Semi-empirical methods and full quantum mechanical treatment. Analysis of transition states.
Practical exercises could include use of molecular modelling software to predict geometries and polarity and acquisition and analysis of gas phase infrared spectra to determine bond lengths.

1. Demonstrate a critical understanding of the principles of spectroscopy, surface chemistry and computational chemistry and their applications.
Knowledge and understanding
SS1

2. Analyse simple molecular geometries and apply theory to determine spectroscopic properties. Analysis
Application

3. Show advanced ability to produce scientific results and reports which communicate complex information
Communication
Problem solving
SS2

4. Show an awareness of the computational methods available for the analysis of molecules and their limitations and advantages
Enquiry
Problem solving

Each week there will be a 2-hour interactive lecture / seminar during which students will be introduced to core material and develop their understanding through problem-solving exercises undertaken in class = 24 hours
There will be 8 x 3 hour practical sessions during which students will develop their practical and experimental skills through undertaking a number of laboratory-based exercises that also develop the theoretical aspects of the module = 24 hours
The remaining 102 hours of independent study will be used to research background information related to the delivery of the core material and to build the practical portfolio.

Atkins and De Paula Physical chemistry 9th Edition 2009
Silbey and Alberty Physical Chemistry 4th Ed 2005
Rankin, Mitzel and Morrison, Structural Methods in molecular Inorganic Chemistry Wiley 2013