Department of Chemistry, Unit Catalogue 2009/10
CH20023: Computational chemistry laboratory
|Supplementary Assessment:||Like-for-like reassessment (where allowed by programme regulations)|
|Requisites:||While taking this unit you must take CH20020 and take CH20021 and take CH20022|
|Description:||Aims & Learning Objectives: |
The principal aims of this practical introduction to the use of computational packages for molecular modelling as tools for the solution of chemical problems are to:
* provide an introductory experience in computational chemistry;
* introduce a range of techniques in molecular modelling and chemical IT;
* consolidate knowledge from lectures by hands-on visualisation and calculation;
* improve interpretive skills and report writing;
* enhance time management skills.
After studying this unit, students should be able to:
* build and manipulate computational molecular models to assist interpretation of chemical structue, bonding and properties;
* use computer packages to perform calculations to optimise molecular geometry, determine atomic charges and electrostatic potentials, display molecular orbitals and normal modes of vibration;
* use software packages to draw simple chemical structures and to access a chemical database.
The exercises in this Unit complement the material presented during other parts of the chemistry programme.
* Molecular mechanics with SPARTAN: conformations of six-membered rings and peptides.
* Molecular orbital calculations with SPARTAN: qualitative MO theory and molecular vibrations; conjugation and colour; bonding in nickel complexes.
* Molecular dynamics with DEMOCRITUS.
* Introduction to Beilstein and Gmelin electronic databases.