Entry requirements

Chemistry 60 credits and mathematics 20 credits, as well as completed attendance in the courses Physical Chemistry I 10 credits and Principles of Thermodynamics 5 creits, or equivalent.

Learning outcomes

After successful completion of the course, the student will be able to:

• describe chemical bonding from a quantum mechanical perspective using molecular orbital theory
• use statistical considerations at a molecular level to calculate thermodyanmic quantities based on spectroscopic data, as well as interprete the results through reasoning based on molecular properties
• identify and describe the advantages and disadvantages of different theoretical models used for computer simulations to answer different chemical questions, choose between and justify the use of these models for simulations of electronic properties of simple molecules and crystals, as well as critically evaluate the calculated results
• give examples of quantum mechanical application within technology and society.

Content

The periodic table, shielding and penetration. The Aufbau principle, atomic systems and properties. Perturbation theory and variational method. The Hartree-Fock method. The Born-Oppenheimer approximation. Molecules and molecular morbitals. The Boltzmann distribution, ensembles and sum of states. Electron correlation, atom-centred basis sets and planar waves, superposition error, density functional theory (DFT), forcefield methods, and energy dispersion. The appplication of theoretical chemistry in industry and society.

Instruction

Lectures, tutorials and computer laboratory sessions.

Assessment

Written examination at the end of the course, 8 credits. A laboratory course (2 credits) must be passed in order to pass the course. The final grade is a weighted sum of all the course components.

Other directives

Cannot be counted towards a degree together with any of the courses 1KB206 Computational Chemistry, 1KB266 Materials modelling or 1KB501 Quatum mechanics and chemical bonding I.