CH30039: Computational chemistry
[Page last updated: 03 October 2024]
| Academic Year: | 2024/25 |
| Owning Department/School: | Department of Chemistry |
| Credits: | 3 [equivalent to 6 CATS credits] |
| Notional Study Hours: | 60 |
| Level: | Honours (FHEQ level 6) |
| Period: |
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| Assessment Summary: | CWRI 100% |
| Assessment Detail: |
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| Supplementary Assessment: |
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| Requisites: |
In taking this module you cannot take CH40039
Before taking this module you must take CH20023 |
| Learning Outcomes: |
After studying this unit, students should be able to:
* Describe the strengths and limitations of different quantum chemistry methods (HF, DFT, post-HF) in context. * Understand the concepts of molecular orbitals and electronic states. * Describe the difference of single- vs. multi-reference methods in quantum chemistry, and outline their operational working in typical algorithms. * Appreciate the significance of empirical corrections for relativistic and environmental effects and discuss choices of computational methodologies in context. |
| Aims: | The unit will provide a deeper understanding of computational approaches for the analysis of the electronic structures of molecules in gas phase and solution, building on CH20238/CH30239 (An Introduction to Computational Chemistry). Students will study the scope and limitations of standard computational approaches such as molecular mechanics, Hartree-Fock theory, Density Functional Theory, and post-Hartree Fock methods. The unit will focus on the scope and limitations of each computational approach. It will also cover computational spectroscopy and electronic structure analysis, and use examples from the recent literature to showcase their applications in context. |
| Skills: | Problem solving (T, F, A), Independent working (F). |
| Content: | * Scope and limitations of specific contemporary single- and multi-reference methods * Electronic states * Potential energy surface * Ab initio spectroscopy * Environmental effects |
| Course availability: |
CH30039 is Optional on the following courses:Department of Chemistry
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Notes:
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