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CH20238: Introduction to computational chemistry

[Page last updated: 21 April 2022]

Academic Year: 2022/3
Owning Department/School: Department of Chemistry
Credits: 3 [equivalent to 6 CATS credits]
Notional Study Hours: 60
Level: Intermediate (FHEQ level 5)
Period:
Semester 2
Assessment Summary: EX 100%
Assessment Detail:
  • Exam (EX 100%)
Supplementary Assessment:
Like-for-like reassessment (where allowed by programme regulations)
Requisites:
Learning Outcomes: After studying this unit, students should be able to:
* Understand the concept of an energy surface and it relates to chemical behaviour and reactivity, and the role of computational modelling in bridging between theory and experiment.
* Demonstrate basic understanding of energy minimisation, geometry optimization, relative energies, isodesmic relations, vibrational frequencies and molecular dynamics.
* Appreciate the operational working of molecular mechanics, molecular orbital (Hartree-Fock and semi-empirical) and density functional theory methods within a typical computational chemistry software package (e.g. Spartan) and the significance of basis sets and empirical parameters in context.
* Appreciate the advantages and disadvantages of popular computational methods for different problems.

Aims: The unit will provide an introduction to the different aspects of computational chemistry, building upon molecular and quantum mechanics to explore the range of methods available in theoretical chemistry to answer a range of chemical problems relating to inorganic and organic systems.

Skills: Numeracy (F, A); Problem-solving (T, A); Independent working (F).

Content:
* Molecular mechanics and empirical force-field methods
* Potential energy surfaces, energy minimisation and geometry optimisation
* Practical application of molecular orbital and density functional methods
* Electron density, electronic charge and electrostatic potential
* Molecular vibrations, zero-point energy, free energy
* Transition structures and reactivity
* Molecular dynamics.

Programme availability:

CH20238 is Compulsory on the following programmes:

Department of Chemistry

CH20238 is Optional on the following programmes:

Department of Chemistry
  • USCH-AFB03 : BSc(Hons) Chemistry with Management (Year 3)
  • USCH-AAB04 : BSc(Hons) Chemistry with Management with Study year abroad (Year 4)
  • USCH-AKB04 : BSc(Hons) Chemistry with Management with Industrial Placement (Year 4)
  • USCH-AFM07 : MSci(Hons) Chemistry with Management (Year 3)
  • USCH-AKM07 : MSci(Hons) Chemistry with Management with Industrial Placement (Year 4)

Notes:

  • This unit catalogue is applicable for the 2022/23 academic year only. Students continuing their studies into 2023/24 and beyond should not assume that this unit will be available in future years in the format displayed here for 2022/23.
  • Programmes and units are subject to change in accordance with normal University procedures.
  • Availability of units will be subject to constraints such as staff availability, minimum and maximum group sizes, and timetabling factors as well as a student's ability to meet any pre-requisite rules.
  • Find out more about these and other important University terms and conditions here.