Core Physical Chemistry

Unit code: CHEM20212
Credit Rating: 10
Unit level: Level 2
Teaching period(s): Semester 2
Offered by School of Chemistry
Available as a free choice unit?: N




After attending all lectures and completing the workshop/tutorial work, you will be able to:

  • Progress your understanding of the core concepts of physical and theoretical chemistry, especially solutions and electrochemistry, electronic structure and computational chemistry
  • To foster related skills in practical physical chemistry.




Solutions and Electrochemistry (Professor Robert Dryfe, 8 lectures)

• Definition and interrelation of mole fraction, molality, molarity.

• Chemical potential: ideal and non-ideal liquid mixtures.

• Electrolyte solutions and their non-ideality: the Debye-Huckel Law.

• Electrode potentials.

• Electrochemical cells and applications.


Computational Chemistry I (Electronic Structure Theory - Dr Nicholas Chilton, 8 lectures)

• Introduction to computational chemistry: overview and challenges.

• Solutions of hydrogenic atoms: radial and angular wave functions.

• Many-electron atoms and electronic states.

• Molecular orbital theory:  LCAO and the Hückel method.

• Principles of quantum chemistry and the electronic structure of some simple molecules.


Computational Chemistry II (Methods and Application - Dr Neil Burton, 8 lectures)

• Molecular coordinates, the potential energy surface and stationary points.

• Introduction to geometry optimization and conformational analysis.

• Molecular mechanics and force-fields.

• Quantum chemistry methods: application and approximations (including DFT).

• Molecular simulation: classical molecular dynamics and ensemble properties.

Teaching and learning methods

  • Standard 3 blocks of 8 x 1 hour lectures (including 3 x 1 hour workshop/examples class) with supplementary information, including additional notes will be available.
  • Tutorials/workshops/examples classes.
  • Online computer tests will be available in blackboard.
  • Feedback Questions on the lectures, together with worked answers, will be discussed in tutorials/workshops/examples classes.

Knowledge and understanding

Students should be able to:

  • Understand the basic thermodynamic principles of solutions and practical applications to electrochemistry.
  • Understand basic quantum mechanical principles to understand the electronic structures and properties of multi-electron atoms and molecules.
  • Understand the fundamental principles of common computational methods of quantum chemistry and molecular simulation.

Intellectual skills

Students should be able to:

  • Use the concepts of physical and theoretical chemistry to explain the properties of solutions and apply these to electrochemical systems.
  • Use the concepts discussed in the course to apply computational chemistry methods to study chemical structure, properties and reactions.

Practical skills

Students should be able to:

  • apply the relevant theoretical skills in practical physical chemistry
  • apply basic computational chemistry software to study the properties of molecules.

Transferable skills and personal qualities

Problem solving, numeracy and mathematical and ICT.

Assessment methods

  • Written exam - 100%

Recommended reading

  • P. Atkins and J de Paula, Atkins' Physical Chemistry (9th Ed), Oxford, 2009
  • A. Hinchliffe, Molecular Modelling for Beginners, Wiley, 2003.

Feedback methods

  • formative assessment/feedback in Blackboard
  • exam questions/multiple choice during lecture
  • feedback from tutors marking and commenting on submitted work

Study hours

  • Assessment written exam - 2 hours
  • Lectures - 24 hours
  • Tutorials - 3 hours
  • Independent study hours - 71 hours

Teaching staff

Robert Dryfe - Unit coordinator

Neil Burton - Unit coordinator

Nicholas Chilton - Unit coordinator

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