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Unit information: Advanced Chemical Models and Prediction in 2023/24

Unit name Advanced Chemical Models and Prediction
Unit code CHEM30032
Credit points 20
Level of study H/6
Teaching block(s) Teaching Block 4 (weeks 1-24)
Unit director Dr. Curchod
Open unit status Not open
Units you must take before you take this one (pre-requisite units)

CHEM20008 Chemical Models and Predictions and either CHEM20007 Core Concepts in Chemistry or CHEM20009 Core Concepts in Chemistry for Chemical Physics

Units you must take alongside this one (co-requisite units)

CHEM30026 The Art of Chemistry or CHEM30033 Symmetry, Structure, Catalysis and Dynamics

Units you may not take alongside this one

None

School/department School of Chemistry
Faculty Faculty of Science

Unit Information

Why is this unit important?

As scientists, we strive to understand and explain the universe around us. We develop theories and hypotheses. We make predictions and test those against observations or experimental results. To do so, we devise conceptual or mathematical models as representations of our theories. The complexity of these models depends upon our level of understanding and our ability to make ever more precise measurements.

In this unit, you will explore quantum mechanical models and discover how the behaviour of chemical systems can be modelled and predicted in terms of their energy and angular momentum. You will investigate mathematical approaches that allow us to make predictions even where exact quantum mechanical solutions are not possible. You will also discover how symmetry methods can be used to define and deduce the structure of molecular systems.

How does this unit fit into your programme of study

This is one of a set of optional units available to third-year students studying on the Chemistry, Chemistry with Scientific Computing and Chemical Physics and programmes.

This unit builds on the concepts and ideas introduced in the second-year CHEM20008 Chemical Models and Predictions unit, using more advanced mathematical and physical concepts to explore the behaviour of atomic and molecular systems. It will also extend your understanding of group theory covered in the third-year CHEM30026 The Art of Chemistry or CHEM30033 Symmetry, Structure, Catalysis and Dynamics units and show how more advanced symmetry methods can be used to simplify otherwise seemingly intractable problems.

Your learning on this unit

An overview of content

Theory

  • Quantised properties: energy and angular momentum
  • Symmetry of wavefunctions: the Pauli Principle
  • Quantum models: the variation principle
  • Quantum approximation: perturbation theory
  • Transitions between states: selection rules
  • Group theory: representations of products

Application

  • Electronic structure of atoms: one electron and many-electron models
  • Electronic spectroscopy of atoms
  • Electronic structure of diatomic and polyatomic molecules: using symmetry to simplify many-electron problems
  • Vibrational structure of polyatomic molecules: normal modes
  • Spectroscopy of diatomic and polyatomic molecules

How will students, personally, be different as a result of the unit

This unit will help you to develop confidence in the application of mathematical methods to develop chemical models, make predictions of behaviour, and ultimately to test those predictions against experimental observations. You will discover how seemingly abstract mathematical concepts can be used to understand and describe physical phenomena. By exploring how simple models often fail to explain systems completely, while more sophisticated models are sometimes too complicated to understand and apply, you will become more critical in analysing and evaluating approaches to solving problems. The unit will challenge you to think creatively, bringing together your understanding of fundamental physical concepts and your mathematical skills, to solve problems. The insight and skills that you develop will help you not only to understand better the Universe around you, but also benefit you more widely in your personal and academic development.

Learning Outcomes

Knowledge and intellectual abilities

  • Understand, predict and rationalise the structure and spectroscopy of simple atomic and molecular systems
  • Use mathematical, quantum mechanical, symmetry and spectroscopic notation correctly and with precision
  • Critically evaluate and appraise chemical models of varying complexity
  • Apply advanced mathematical techniques and abstract concepts appropriately and with confidence to solve chemical problems

How you will learn

You will learn through a blended approach, involving a mixture of face-to-face and online teaching, asynchronous and synchronous lectures, online resources, individual student led enquiry and/or team-based student-led enquiry.

  • weekly lectures to introduce and explain concepts
  • asynchronous online material to develop deeper understanding
  • three-weekly workshops to explore applications and develop problem solving skills

Summary of approximate student workload:

  • Lectures or equivalents: 24 hours
  • Tutorials/workshops: 8 hours
  • Directed self-study and continuous assessment: 168 hours

Total: 200 hours

How you will be assessed

Tasks which help you learn and prepare you for summative tasks (formative):

  • Exercises and self tests to develop understanding of individual concepts
  • Longer multi-step problems that require understanding of several concepts
  • Practice questions in examination format

Tasks which count towards your unit mark (summative):

The unit will be assessed by a combination of coursework (25%) and an end-of-year exam (75%). Both assessments will test all learning outcomes.

  • Spectroscopy assignment, to test understanding and ability to solve an extended, more open-ended problem (25%)
  • Written, open-note examination (75%)

When assessment does not go to plan

You will be required successfully to complete the unit overall, rather than necessarily pass both elements of summative assessment individually. Reassessment will be in the same form as the original assessment. If you fail the unit overall, you will be required to complete the elements of assessment that you failed.

Resources

If this unit has a Resource List, you will normally find a link to it in the Blackboard area for the unit. Sometimes there will be a separate link for each weekly topic.

If you are unable to access a list through Blackboard, you can also find it via the Resource Lists homepage. Search for the list by the unit name or code (e.g. CHEM30032).

How much time the unit requires
Each credit equates to 10 hours of total student input. For example a 20 credit unit will take you 200 hours of study to complete. Your total learning time is made up of contact time, directed learning tasks, independent learning and assessment activity.

See the University Workload statement relating to this unit for more information.

Assessment
The Board of Examiners will consider all cases where students have failed or not completed the assessments required for credit. The Board considers each student's outcomes across all the units which contribute to each year's programme of study. For appropriate assessments, if you have self-certificated your absence, you will normally be required to complete it the next time it runs (for assessments at the end of TB1 and TB2 this is usually in the next re-assessment period).
The Board of Examiners will take into account any exceptional circumstances and operates within the Regulations and Code of Practice for Taught Programmes.

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