- Code CHEM3208
- Unit Value 6 units
- Offered by Research School of Chemistry
- ANU College ANU Joint Colleges of Science
- Course subject Chemistry
- Areas of interest Chemistry
- Academic career UGRD
- AsPr Megan O'Mara
- Mode of delivery In Person
Second Semester 2019
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This course will introduce students to molecular modeling and computational chemistry methods with the emphasis on molecular-orbital theory. The laboratory sessions provide students with experience in the computational chemistry techniques used to model the structures, properties and chemical reactivity of molecules.
Upon successful completion, students will have the knowledge and skills to:After successful completion of the course students will:
1. Understand the theory, concepts and terminology of computational chemistry with an emphasis on electronic structure calculations using the molecular-orbital model.
2. Be able to describe the most commonly-used methods in molecular modeling and computational chemistry, such as Hartree-Fock and density-functional theory.
3. Understand the basic theory of electron correlation methods, as well as their strengths and weaknesses depending on the chemical system considered.
4. Be able to describe and explain the chemistry of excited states and the different methods available to compute excited state properties (CIS, TD-DFT, CAS-SCF, etc).
5. Be aware of the different experimental quantities that can be computed accurately using computational techniques including, for example, IR and UV/Vis spectra as well as NMR chemical shifts.
6. Be able to perform electronic structure calculations using computational chemistry softwares.
Indicative AssessmentAssessment will be based on:
• Mid-semester exam (35%; LO 1-3)
• Assignments/lab reports (30%; LO 1-6)
• Final exam (35%; LO 4-6)
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Workload65 hours of lectures/tutorials/laboratory plus a further 65 hours of independent learning.
Requisite and Incompatibility
Prescribed TextsF. Jensen. Introduction to computational chemistry. Wiley, New York, 1999.
 I. Fleming. Frontier orbitals and organic chemical reactions. Wiley, Chichester, 1976.
 F. Jensen. Introduction to computational chemistry. Wiley, New York, 1999.
 C. J. Cramer. Essentials of Computational Chemistry: Theories and Models. Wiley, 2004.
Assumed KnowledgeA background knowledge in physical chemistry at the second year level. MATH1013 and MATH1014 are also recommended.
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- Student Contribution Band:
- Unit value:
- 6 units
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