This laboratory course involves a practical, hands-on introduction to modern Computational Chemistry techniques which are used to model the structures, chemical reactivity and other properties of molecules. This course uses the Gaussian molecular orbital program combined with the Molden graphical user interface.

On satisfying the requirements of this course, students will have the knowledge and skills to:

1. Become familiar with the Linux operating system and the MOLDEN graphical user interface to build molecules.
2. Learn to construct input files and undertake various types of Gaussian calculations to determine the structures, reactivity and properties of molecules.
3. Undertake benching and model chemistry calculations.
4. Explore the potential energy surface associated with the reaction of H2 and O2 with transition metal complexes

Attendance at laboratory practicals is compulsory. Assessment will be based on:

• Assignment 1 (40%; LO 1, 2)
• Assignment 2 (20%; LO 3)
• Assignment 3 (40%; LO 4)

A maximum of 32 hours of laboratory sessions.

Requires any group B Chemistry course.

CHEM3108

CHEM3023