BSc Chemistry

Pre-requisite units 

CHEM10101 Introductory Chemistry

CHEM10212 Energy and Change

CHEM10530 Chemists Toolkit 

The unit aims 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. 

Unit-level ILOs

At the end of this module, students should be able to:

• describe the thermodynamic principles of solutions and practical applications to electrochemistry using the concepts of physical and theoretical chemistry
• evaluate quantitatively the properties of solutions and electrochemical systems using these concepts
• use basic quantum mechanical principles to explain the electronic structures and properties of multi-electron atoms and molecules
• describe the fundamental principles of common computational methods of quantum chemistry and molecular simulation
• apply these principles along with typical computational chemistry software to evaluate the properties of molecules. 

Solutions and Electrochemistry (Dr Sam Cobb, 10 lectures, 2 workshops)  

• 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  

• Application of electrochemistry beyond equilibrium: Batteries and catalysis  

Computational Chemistry I (Electronic Structure Theory - Dr Meagan Oakley, 5 lectures, 1 workshop)  

• 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 Harry Morgan, 7 lectures, 1 workshop)  

• 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.  

• 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.

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.

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.

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.