Department of Chemistry, Unit Catalogue 2007/08 |
CH20023 Computational chemistry laboratory |
| Credits: 3 |
| Level: Intermediate |
| Semester: 1 |
| Semester: 2 |
| Assessment: PR 100% |
| Requisites: |
| While taking this unit you must take CH20020 and take CH20021 and take CH20022 |
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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. Content: 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. |