ANU - STUDYAT - Computational Chem

Offered By:

Research School of Chemistry

Academic Career:

Undergraduate

Course Subject:

Chemistry

Offered in:

Second Semester, 2010

Unit Value:

3 units

Course Description:

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 powerful, widely used modern computational programs such as Gaussian to calculate the structure and properties of molecules.

Learning Outcomes:

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 with Ir and Rh metal complexes.

Indicative Assessment:

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

Assignment 1 (60%; LO 1, 2)
Assignment 2 (20%; LO 3)
Assignment 3 (20%; LO 4)

Workload:

A maximum of 32 hours of laboratory sessions.

Areas of Interest:

Chemistry

Requisite Statement:

CHEM2202 or CHEM2205 or CHEM2101

Incompatibility:

CHEM3108

Recommended Courses:

CHEM3023

Science Group:

C

Academic Contact:

Professor Rob Stranger

Practical Aspects of Computational Chemistry CHEM3064 - Details