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Unit Overview

Description

This unit covers several topics all related to the understanding the underlying reasons for why chemical reactions and interactions occur, from a molecular quantum mechanical point of view. The topics (with approximate number of lectures in brackets) are as follows:

- Quantum chemistry: concepts (5). molecular orbitals, Hartree-Fock, density functional theory, and Wavefunction methods. Visualization: isosurfaces, decorated isosurfaces, electrostatic potentials, frontier orbitals, Woodward-Hoffman rules, bond orders.

- Quantum chemistry: practicalities (4). Accuracy of methods for calculating frequencies, dissociation energies, barrier heights, and intermolecular interaction energies. Artificial intelligence (AI) methods.

- Chemistry of power generation (7). Band structure and Bloch orbitals. Semiconductors and computer chips. Doped materials. Sustainability considerations. Solar cells: the various types. Electrochemistry: Butler-Volmer equation, Tafel plots, and corrosion. Pourbaix diagrams and speciation.

- Earth chemistry (3). Origin of the oceans and atmosphere, and the role of life. Atmospheric energy balance, the ozone layer, and the carbon cycle.

- Crystal engineering (5). Unit cells and Miller indices. Diffraction and Bragg's law. X-ray, neutron and electron diffraction. Synchrotrons. Symmetry and spacegroups. Solving a crystal structure. Molecular packing: synthons. Crystals under pressure: polymorphism and drugs.

Credit
6 points
Details for undergraduate courses
  • Level 3 elective
Outcomes

Students are able to (1) demonstrate a conceptual understanding of how electrons behave in molecules, solids, and at solid liquid interfaces, and how they electrons drive chemical reactions to occur in the different cases.; (2) succinctly describe how quantum mechanical methods work, including a knowledge of how to choose basis sets and method to calculate various properties to a given accuracy

; (3) apply practical experience in using modern quantum chemical software to do chemical calculations

; (4) describe how solar cells and fuel cells work, and an ability to describe different types of solar cells

; (5) apply practical experience in solving a crystal structure using modern software

; (6) construct simple Pourbaix diagrams, and use them to predict species stability in solution

; (7) describe the processes by which the Earth, its oceans, and atmosphere, have come to be over time

; and (8) describe what a crystal is, and how it may be characterised experimentally.

Assessment

Indicative assessments in this unit are as follows: (1) final examination; (2) ongoing assessment of four modules; and (3) six laboratory sessions. Further information is available in the unit outline.



Student may be offered supplementary assessment in this unit if they meet the eligibility criteria.

Unit Coordinator(s)
Associate Professor Dylan Jayatilaka
Unit rules
Prerequisites
CHEM2002 Physical and Analytical Chemistry
and CHEM2001 Core Chemical Concepts and Techniques
Co-requisites
CHEM3001 Essential Chemical Skills
Incompatibility
CHEM3304 Analytical and Physical Chemistry
Contact hours
lectures: 2 hours per week
laboratories: 36 hours total in blocks of 6 hours
tutorials: 1 hour per week
Texts

Atkins, P. W. Atkins’ Physical Chemistry, 10th edn: Oxford University Press (chapters 7, 10, 15 and 21)

  • The availability of units in Semester 1, 2, etc. was correct at the time of publication but may be subject to change.
  • All students are responsible for identifying when they need assistance to improve their academic learning, research, English language and numeracy skills; seeking out the services and resources available to help them; and applying what they learn. Students are encouraged to register for free online support through GETSmart; to help themselves to the extensive range of resources on UWA's STUDYSmarter website; and to participate in WRITESmart and (ma+hs)Smart drop-ins and workshops.
  • Unit readings, including any essential textbooks, are listed in the unit outline for each unit, one week prior the commencement of study. The unit outline will be available via the LMS and the UWA Handbook one week prior the commencement of study. Reading lists and essential textbooks are subject to change each semester. Information on essential textbooks will also be made available on the Essential Textbooks. This website is updated regularly in the lead up to semester so content may change. It is recommended that students purchase essential textbooks for convenience due to the frequency with which they will be required during the unit. A limited number of textbooks will be made available from the Library in print and will also be made available online wherever possible. Essential textbooks can be purchased from the commercial vendors to secure the best deal. The Student Guild can provide assistance on where to purchase books if required. Books can be purchased second hand at the Guild Secondhand bookshop (second floor, Guild Village), which is located on campus.
  • Contact hours provide an indication of the type and extent of in-class activities this unit may contain. The total amount of student work (including contact hours, assessment time, and self-study) will approximate 150 hours per 6 credit points.