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CHE-30056 - Module Specification
School of Chemical and Physical Sciences
Faculty of Natural Sciences

For academic year: 2022/23 Last Updated: 19 January 2023

CHE-30056 - Advanced Physical and Inorganic Chemistry
Coordinator: Chris Hawes Tel: +44 1782 7 32820
Lecture Time: See Timetable...
Level: Level 6
Credits: 15
Study Hours: 150
School Office: 01782 734921

Programme/Approved Electives for 2022/23

None

Available as a Free Standing Elective

No

Co-requisites

None

Prerequisites

None

Barred Combinations

None

Description for 2022/23

This module builds upon important theories and concepts in inorganic and physical chemistry introduced at Levels 4 and 5, and introduces phenomena on the molecular and macroscopic scale. The principal topics are quantum chemistry, reaction dynamics and electronic spectroscopy. The topics covered in this module are complemented by coursework items: students have the opportunity to use computational chemistry software to perform quantum mechanical calculations, and locate and analyse data from scientific literature relating to reactions dynamics and electronic spectroscopy.

Aims
- To build upon theories and concepts in inorganic, physical and solid state chemistry introduced at Levels 4 and 5.
- To develop skills in information retrieval and the use of computational chemistry software.
- To develop analytical, problem solving and organisational skills.

Talis Aspire Reading List
Any reading lists will be provided by the start of the course.
http://lists.lib.keele.ac.uk/modules/che-30056/lists

Intended Learning Outcomes

analyse and interpret experimental data related to the electronic spectra of transition metal complexes: 1,3
apply the principles of quantum theory to calculate wavefunctions for atoms and molecules, and show how orbital energies are obtained from these: 1
apply the Hückel approximation to derive pi molecular orbital energy level diagrams for selected conjugated molecules: 1
describe, compare and contrast ab initio Hartree-Fock and density functional approaches in computational chemistry: 1
apply appropriate methods to perform selected quantum chemistry calculations using computational chemistry software packages: 4
locate, extract, interpret and analyse qualitative, quantitative, methodological and conceptual information from scientific literature: 2,3
compare, contrast and apply theories of elementary reactions to account for experimental observations: 1,2
calculate rate constants for model reactions, and make predictions about the rates and Arrhenius parameters of elementary reactions: 1,2

Study hours

In-person content delivery and workshops: 22 hours
Independent study, including pre-class work, coursework, and exam preparation: 128 hours


School Rules

None

Description of Module Assessment

1: Exam weighted 60%
In-person Open Book Exam - 2.5hrs
A 2.5h, 100 marks, in-person, invigilated, PC-lab based, open book exam

2: Coursework weighted 15%
Reaction Dynamics Coursework
A series of problem-solving exercises on the topic of reaction dynamics, equivalent to ~750 words. Answers will involve the analysis, interpretation and application of models and concepts, and require the location and extraction of information and experimental data from peer-reviewed sources

3: Coursework weighted 15%
Electronic Spectroscopy Coursework
A calculation and MS Excel-based set of problems equivalent to ~750 words. Analysis, calculation and interpretation of electronic spectroscopy data (both from sources provided and from searching and selecting data from the peer reviewed literature), with rationalisation of the results with regard to the relevant theoretical framework

4: Exercise weighted 10%
Gaussian Exercise
Use of the Gaussian software to calculate and analyse molecular geometry and examine the effect of changing basis sets, equivalent to ~500 words. Description of the problem, the approach and appropriate input and output data and files.

Please note that for the 2022/23 Academic Year programmes may be adapted to operate in accordance with a flexible, digital approach. This means that there may be some changes made to how modules are delivered and assessed. The latest information will be provided to you by your School in module handbooks. We endeavour to give you as much notice as possible of any changes and details about the circumstance in which changes are made to programmes can be found in the Student Agreement, available at: https://www.keele.ac.uk/student-terms-and-conditions/

Last Updated: 19 January 2023