CH30240: Practical computational chemistry for management students
[Page last updated: 15 October 2020]
![]() | 2020/1 |
![]() | Department of Chemistry |
![]() | 3 [equivalent to 6 CATS credits] |
![]() | 60 |
![]() | Honours (FHEQ level 6) |
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![]() | PR 100% |
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![]() | Before taking this module you must take CH10009 |
Description: | Aims: 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. Learning Outcomes: After studying this Unit, students should be able to: * Build and manipulate computational molecular models to assist interpretation of chemical structure, bonding and properties * Use computer packages to perform calculations to optimise molecular geometry, critically discuss the results in context. * Apply and use software packages to draw simple chemical structures and to access a chemical database. Skills: Practical skills (F, T, A), report writing (F, A), data analysis (F, A). Content: The exercises in this unit complement the material presented within the other parts of the chemistry programme. Using a software package molecular mechanics of six-numbered rings and molecular orbital calculations will be investigated. Specifically, qualitative MO theory and molecular vibrations; conjugation and colour; bonding in nickel complexes. |
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CH30240 is Compulsory on the following programmes:Department of Chemistry
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